The text file is also avilable here
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.687
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 13 charge: -0.156
atom # 5 mmtype 13 charge: -0.156
atom # 6 mmtype 54 charge: -0.156
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 5 charge: 0.038
atom # 12 mmtype 5 charge: 0.000
atom # 13 mmtype 5 charge: 0.000
atom # 14 mmtype 5 charge: 0.000
atom # 15 mmtype 5 charge: 0.000
atom # 16 mmtype 5 charge: 0.000
atom # 17 mmtype 5 charge: 0.000
atom # 18 mmtype 5 charge: 0.000
atom # 19 mmtype 5 charge: 0.000
atom # 20 mmtype 5 charge: 0.000
MMX Energy -5.07
STR 0.52 BND 4.99
S-B -0.11 TOR -9.21
VDW 0.14 DIP/CHRG -1.39
Dipole Moment 1.32
Heat of Formation -179.436 kcal/mole;
Strain Energy 3.585
start CAT - 0 Np
0 * * * * * Energy is minimized within 0.0030 kcal * * * * *
* * * * * MM2 energy is -5.2492 kcal/mol * * * * *
Accumulated movement is 0.0135 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
3 C-C SP3-SP3 -0.004 -0.012 -49.200
9 C-H ALIPHATIC -3.205 -28.845 116.100
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
1 NEO (ALKANE) -0.707 -0.707
3 C(SP3)-METHYL -1.510 -4.530
---------------- ---------------
be = -37.129 s = 66.400
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -39.978
Strain Energy (energy+environment corrs.)= -7.469
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy -5.25
STR 0.55 BND 4.88
S-B -0.13 TOR -9.21
VDW 0.06 DIP/CHRG -1.40
Dipole Moment 1.19
Incomplete heat of formation -39.978 kcal/mole
end CAT - 0 Np
generalized constants for angle 1 2 4 17 (type 54 31 35 20) are used
0.000 0.000 0.000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.674
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 13 charge: -0.156
atom # 6 mmtype 54 charge: -0.156
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 5 charge: 0.038
atom # 17 mmtype 20 charge: -0.100
atom # 18 mmtype 20 charge: -0.100
atom # 19 mmtype 5 charge: 0.000
atom # 20 mmtype 5 charge: 0.000
atom # 21 mmtype 5 charge: 0.000
atom # 22 mmtype 5 charge: 0.000
atom # 23 mmtype 5 charge: 0.000
atom # 24 mmtype 5 charge: 0.000
atom # 25 mmtype 5 charge: 0.000
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
MMX Energy -2.88
STR 1.30 BND 6.02
S-B -0.41 TOR -11.01
VDW -1.50 DIP/CHRG 2.72
Dipole Moment 1.04
Heat of Formation -39.978 kcal/mole;
Strain Energy -7.469
start CAT - 1E Np
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is -3.0531 kcal/mol * * * * *
Accumulated movement is 0.0077 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
7 C-C SP3-SP3 -0.004 -0.028 -114.800
20 C-H ALIPHATIC -3.205 -64.100 258.000
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
2 NEO (ALKANE) -0.707 -1.414
6 C(SP3)-METHYL -1.510 -9.060
---------------- ---------------
be = -77.637 s = 142.700
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -78.290
Strain Energy (energy+environment corrs.)= -8.153
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy -3.05
STR 1.34 BND 5.84
S-B -0.42 TOR -11.02
VDW -1.51 DIP/CHRG 2.72
Dipole Moment 1.01
Incomplete heat of formation -78.290 kcal/mole
end CAT - 1E Np
generalized constants for angle 1 2 6 17 (type 54 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.674
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 13 charge: -0.156
atom # 5 mmtype 13 charge: -0.156
atom # 6 mmtype 58 charge: -0.050
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 5 charge: 0.038
atom # 17 mmtype 20 charge: -0.100
atom # 18 mmtype 20 charge: -0.100
atom # 19 mmtype 5 charge: 0.000
atom # 20 mmtype 5 charge: 0.000
atom # 21 mmtype 5 charge: 0.000
atom # 22 mmtype 5 charge: 0.000
atom # 23 mmtype 5 charge: 0.000
atom # 24 mmtype 5 charge: 0.000
atom # 25 mmtype 5 charge: 0.000
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
MMX Energy 3.51
STR 1.55 BND 5.55
S-B -0.38 TOR -5.93
VDW 0.06 DIP/CHRG 2.67
Dipole Moment 1.46
Heat of Formation -78.290 kcal/mole;
Strain Energy -8.153
start CAT - 1A Np
0 * * * * * Energy is minimized within 0.0057 kcal * * * * *
* * * * * MM2 energy is 3.5086 kcal/mol * * * * *
Accumulated movement is 0.0008 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 6 does not have programmed enthalpy increments.
7 C-C SP3-SP3 -0.004 -0.028 -114.800
20 C-H ALIPHATIC -3.205 -64.100 258.000
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
2 NEO (ALKANE) -0.707 -1.414
6 C(SP3)-METHYL -1.510 -9.060
---------------- ---------------
be = -77.637 s = 142.700
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -71.728
Strain Energy (energy+environment corrs.)= -1.591
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 3.51
STR 1.54 BND 5.55
S-B -0.38 TOR -5.93
VDW 0.06 DIP/CHRG 2.67
Dipole Moment 1.46
Incomplete heat of formation -71.728 kcal/mole
end CAT - 1A Np
generalized constants for angle 1 2 4 22 (type 54 31 35 20) are used
0.000 0.000 0.000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.661
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 54 charge: -0.156
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 5 charge: 0.038
atom # 22 mmtype 20 charge: -0.100
atom # 23 mmtype 20 charge: -0.100
atom # 24 mmtype 20 charge: -0.100
atom # 25 mmtype 20 charge: -0.100
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
MMX Energy 3.14
STR 2.24 BND 7.80
S-B -0.80 TOR -12.67
VDW -0.27 DIP/CHRG 6.84
Dipole Moment 1.47
Heat of Formation -71.728 kcal/mole;
Strain Energy -1.591
start CAT - 2EE Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 2.9655 kcal/mol * * * * *
Accumulated movement is 0.0052 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 16- 5 does not have programmed enthalpy increments.
11 C-C SP3-SP3 -0.004 -0.044 -180.400
31 C-H ALIPHATIC -3.205 -99.355 399.900
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -118.145 s = 219.000
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -112.780
Strain Energy (energy+environment corrs.)= -5.015
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 2.97
STR 2.28 BND 7.76
S-B -0.80 TOR -12.69
VDW -0.36 DIP/CHRG 6.78
Dipole Moment 1.35
Incomplete heat of formation -112.780 kcal/mole
end CAT - 2EE Np
generalized constants for angle 1 2 5 22 (type 54 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 24 (type 54 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.661
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 13 charge: -0.156
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 58 charge: -0.050
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 5 charge: 0.038
atom # 22 mmtype 20 charge: -0.100
atom # 23 mmtype 20 charge: -0.100
atom # 24 mmtype 20 charge: -0.100
atom # 25 mmtype 20 charge: -0.100
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
MMX Energy 5.79
STR 2.14 BND 7.01
S-B -0.63 TOR -7.46
VDW -1.85 DIP/CHRG 6.58
Dipole Moment 1.80
Heat of Formation -112.780 kcal/mole;
Strain Energy -5.015
start CAT - 2AE Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 5.7809 kcal/mol * * * * *
Accumulated movement is 0.0010 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 5 does not have programmed enthalpy increments.
* * * * * error - bond 16- 6 does not have programmed enthalpy increments.
11 C-C SP3-SP3 -0.004 -0.044 -180.400
31 C-H ALIPHATIC -3.205 -99.355 399.900
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -118.145 s = 219.000
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -109.964
Strain Energy (energy+environment corrs.)= -2.199
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 5.78
STR 2.14 BND 7.01
S-B -0.63 TOR -7.45
VDW -1.86 DIP/CHRG 6.58
Dipole Moment 1.80
Incomplete heat of formation -109.964 kcal/mole
end CAT - 2AE Np
generalized constants for angle 1 2 6 24 (type 58 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 58 charge: -0.050
atom # 2 mmtype 31 charge: 0.661
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 13 charge: -0.156
atom # 5 mmtype 13 charge: -0.156
atom # 6 mmtype 58 charge: -0.050
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 20 charge: -0.100
atom # 22 mmtype 20 charge: -0.100
atom # 23 mmtype 5 charge: 0.038
atom # 24 mmtype 20 charge: -0.100
atom # 25 mmtype 20 charge: -0.100
atom # 26 mmtype 5 charge: 0.000
atom # 27 mmtype 5 charge: 0.000
atom # 28 mmtype 5 charge: 0.000
atom # 29 mmtype 5 charge: 0.000
atom # 30 mmtype 5 charge: 0.000
atom # 31 mmtype 5 charge: 0.000
atom # 32 mmtype 5 charge: 0.000
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
MMX Energy 16.17
STR 2.69 BND 6.29
S-B -0.20 TOR -2.66
VDW 3.46 DIP/CHRG 6.60
Dipole Moment 0.49
Heat of Formation -109.964 kcal/mole;
Strain Energy -2.199
start CAT - 2AA Np
0 * * * * * Energy is minimized within 0.0084 kcal * * * * *
* * * * * MM2 energy is 16.1652 kcal/mol * * * * *
Accumulated movement is 0.0010 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 6 does not have programmed enthalpy increments.
* * * * * error - bond 16- 1 does not have programmed enthalpy increments.
11 C-C SP3-SP3 -0.004 -0.044 -180.400
31 C-H ALIPHATIC -3.205 -99.355 399.900
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
3 NEO (ALKANE) -0.707 -2.121
9 C(SP3)-METHYL -1.510 -13.590
---------------- ---------------
be = -118.145 s = 219.000
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -99.580
Strain Energy (energy+environment corrs.)= 8.185
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 16.17
STR 2.68 BND 6.30
S-B -0.20 TOR -2.66
VDW 3.45 DIP/CHRG 6.60
Dipole Moment 0.49
Incomplete heat of formation -99.580 kcal/mole
end CAT - 2AA Np
generalized constants for angle 1 2 4 27 (type 54 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 31 (type 54 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 54 charge: -0.156
atom # 2 mmtype 31 charge: 0.648
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 58 charge: -0.050
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 1 charge: 0.107
atom # 22 mmtype 1 charge: 0.000
atom # 23 mmtype 1 charge: 0.000
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 5 charge: 0.038
atom # 27 mmtype 20 charge: -0.100
atom # 28 mmtype 20 charge: -0.100
atom # 29 mmtype 20 charge: -0.100
atom # 30 mmtype 20 charge: -0.100
atom # 31 mmtype 20 charge: -0.100
atom # 32 mmtype 20 charge: -0.100
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
atom # 57 mmtype 5 charge: 0.000
atom # 58 mmtype 5 charge: 0.000
atom # 59 mmtype 5 charge: 0.000
atom # 60 mmtype 5 charge: 0.000
atom # 61 mmtype 5 charge: 0.000
atom # 62 mmtype 5 charge: 0.000
atom # 63 mmtype 5 charge: 0.000
atom # 64 mmtype 5 charge: 0.000
atom # 65 mmtype 5 charge: 0.000
atom # 66 mmtype 5 charge: 0.000
atom # 67 mmtype 5 charge: 0.000
atom # 68 mmtype 5 charge: 0.000
atom # 69 mmtype 5 charge: 0.000
atom # 70 mmtype 5 charge: 0.000
atom # 71 mmtype 5 charge: 0.000
atom # 72 mmtype 5 charge: 0.000
atom # 73 mmtype 5 charge: 0.000
atom # 74 mmtype 5 charge: 0.000
MMX Energy 11.55
STR 3.02 BND 8.39
S-B -0.96 TOR -8.74
VDW -0.89 DIP/CHRG 10.73
Dipole Moment 2.33
Heat of Formation -99.580 kcal/mole;
Strain Energy 8.185
start CAT - 3A Np
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 11.5434 kcal/mol * * * * *
Accumulated movement is 0.0010 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 16- 5 does not have programmed enthalpy increments.
* * * * * error - bond 21- 6 does not have programmed enthalpy increments.
15 C-C SP3-SP3 -0.004 -0.060 -246.000
42 C-H ALIPHATIC -3.205 -134.610 541.800
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
4 NEO (ALKANE) -0.707 -2.828
12 C(SP3)-METHYL -1.510 -18.120
---------------- ---------------
be = -158.653 s = 295.300
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -144.710
Strain Energy (energy+environment corrs.)= 0.683
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 11.54
STR 3.02 BND 8.39
S-B -0.96 TOR -8.74
VDW -0.89 DIP/CHRG 10.73
Dipole Moment 2.34
Incomplete heat of formation -144.710 kcal/mole
end CAT - 3A Np
generalized constants for angle 1 2 4 29 (type 58 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 31 (type 58 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 58 charge: -0.050
atom # 2 mmtype 31 charge: 0.648
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 13 charge: -0.156
atom # 6 mmtype 58 charge: -0.050
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 1 charge: 0.107
atom # 22 mmtype 1 charge: 0.000
atom # 23 mmtype 1 charge: 0.000
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 20 charge: -0.100
atom # 27 mmtype 20 charge: -0.100
atom # 28 mmtype 5 charge: 0.038
atom # 29 mmtype 20 charge: -0.100
atom # 30 mmtype 20 charge: -0.100
atom # 31 mmtype 20 charge: -0.100
atom # 32 mmtype 20 charge: -0.100
atom # 33 mmtype 5 charge: 0.000
atom # 34 mmtype 5 charge: 0.000
atom # 35 mmtype 5 charge: 0.000
atom # 36 mmtype 5 charge: 0.000
atom # 37 mmtype 5 charge: 0.000
atom # 38 mmtype 5 charge: 0.000
atom # 39 mmtype 5 charge: 0.000
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
atom # 57 mmtype 5 charge: 0.000
atom # 58 mmtype 5 charge: 0.000
atom # 59 mmtype 5 charge: 0.000
atom # 60 mmtype 5 charge: 0.000
atom # 61 mmtype 5 charge: 0.000
atom # 62 mmtype 5 charge: 0.000
atom # 63 mmtype 5 charge: 0.000
atom # 64 mmtype 5 charge: 0.000
atom # 65 mmtype 5 charge: 0.000
atom # 66 mmtype 5 charge: 0.000
atom # 67 mmtype 5 charge: 0.000
atom # 68 mmtype 5 charge: 0.000
atom # 69 mmtype 5 charge: 0.000
atom # 70 mmtype 5 charge: 0.000
atom # 71 mmtype 5 charge: 0.000
atom # 72 mmtype 5 charge: 0.000
atom # 73 mmtype 5 charge: 0.000
atom # 74 mmtype 5 charge: 0.000
MMX Energy 14.25
STR 2.71 BND 7.43
S-B -0.41 TOR -4.11
VDW -1.88 DIP/CHRG 10.50
Dipole Moment 1.65
Heat of Formation -144.710 kcal/mole;
Strain Energy 0.683
start CAT - 3E Np
0 * * * * * Energy is minimized within 0.0111 kcal * * * * *
* * * * * MM2 energy is 14.2420 kcal/mol * * * * *
Accumulated movement is 0.0013 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 16- 6 does not have programmed enthalpy increments.
* * * * * error - bond 21- 1 does not have programmed enthalpy increments.
15 C-C SP3-SP3 -0.004 -0.060 -246.000
42 C-H ALIPHATIC -3.205 -134.610 541.800
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
4 NEO (ALKANE) -0.707 -2.828
12 C(SP3)-METHYL -1.510 -18.120
---------------- ---------------
be = -158.653 s = 295.300
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -142.011
Strain Energy (energy+environment corrs.)= 3.382
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 14.24
STR 2.71 BND 7.43
S-B -0.41 TOR -4.10
VDW -1.89 DIP/CHRG 10.50
Dipole Moment 1.65
Incomplete heat of formation -142.011 kcal/mole
end CAT - 3E Np
generalized constants for angle 1 2 4 34 (type 58 31 35 20) are used
0.000 0.000 0.000
generalized constants for angle 1 2 6 38 (type 58 31 58 20) are used
0.000 0.000 0.000
atom # 1 mmtype 58 charge: -0.050
atom # 2 mmtype 31 charge: 0.635
atom # 3 mmtype 2 charge: -0.101
atom # 4 mmtype 35 charge: -0.050
atom # 5 mmtype 35 charge: -0.050
atom # 6 mmtype 58 charge: -0.050
atom # 7 mmtype 1 charge: 0.000
atom # 8 mmtype 1 charge: 0.000
atom # 9 mmtype 1 charge: 0.000
atom # 10 mmtype 1 charge: 0.000
atom # 11 mmtype 1 charge: 0.107
atom # 12 mmtype 1 charge: 0.000
atom # 13 mmtype 1 charge: 0.000
atom # 14 mmtype 1 charge: 0.000
atom # 15 mmtype 1 charge: 0.000
atom # 16 mmtype 1 charge: 0.107
atom # 17 mmtype 1 charge: 0.000
atom # 18 mmtype 1 charge: 0.000
atom # 19 mmtype 1 charge: 0.000
atom # 20 mmtype 1 charge: 0.000
atom # 21 mmtype 1 charge: 0.107
atom # 22 mmtype 1 charge: 0.000
atom # 23 mmtype 1 charge: 0.000
atom # 24 mmtype 1 charge: 0.000
atom # 25 mmtype 1 charge: 0.000
atom # 26 mmtype 1 charge: 0.107
atom # 27 mmtype 1 charge: 0.000
atom # 28 mmtype 1 charge: 0.000
atom # 29 mmtype 1 charge: 0.000
atom # 30 mmtype 1 charge: 0.000
atom # 31 mmtype 20 charge: -0.100
atom # 32 mmtype 20 charge: -0.100
atom # 33 mmtype 5 charge: 0.038
atom # 34 mmtype 20 charge: -0.100
atom # 35 mmtype 20 charge: -0.100
atom # 36 mmtype 20 charge: -0.100
atom # 37 mmtype 20 charge: -0.100
atom # 38 mmtype 20 charge: -0.100
atom # 39 mmtype 20 charge: -0.100
atom # 40 mmtype 5 charge: 0.000
atom # 41 mmtype 5 charge: 0.000
atom # 42 mmtype 5 charge: 0.000
atom # 43 mmtype 5 charge: 0.000
atom # 44 mmtype 5 charge: 0.000
atom # 45 mmtype 5 charge: 0.000
atom # 46 mmtype 5 charge: 0.000
atom # 47 mmtype 5 charge: 0.000
atom # 48 mmtype 5 charge: 0.000
atom # 49 mmtype 5 charge: 0.000
atom # 50 mmtype 5 charge: 0.000
atom # 51 mmtype 5 charge: 0.000
atom # 52 mmtype 5 charge: 0.000
atom # 53 mmtype 5 charge: 0.000
atom # 54 mmtype 5 charge: 0.000
atom # 55 mmtype 5 charge: 0.000
atom # 56 mmtype 5 charge: 0.000
atom # 57 mmtype 5 charge: 0.000
atom # 58 mmtype 5 charge: 0.000
atom # 59 mmtype 5 charge: 0.000
atom # 60 mmtype 5 charge: 0.000
atom # 61 mmtype 5 charge: 0.000
atom # 62 mmtype 5 charge: 0.000
atom # 63 mmtype 5 charge: 0.000
atom # 64 mmtype 5 charge: 0.000
atom # 65 mmtype 5 charge: 0.000
atom # 66 mmtype 5 charge: 0.000
atom # 67 mmtype 5 charge: 0.000
atom # 68 mmtype 5 charge: 0.000
atom # 69 mmtype 5 charge: 0.000
atom # 70 mmtype 5 charge: 0.000
atom # 71 mmtype 5 charge: 0.000
atom # 72 mmtype 5 charge: 0.000
atom # 73 mmtype 5 charge: 0.000
atom # 74 mmtype 5 charge: 0.000
atom # 75 mmtype 5 charge: 0.000
atom # 76 mmtype 5 charge: 0.000
atom # 77 mmtype 5 charge: 0.000
atom # 78 mmtype 5 charge: 0.000
atom # 79 mmtype 5 charge: 0.000
atom # 80 mmtype 5 charge: 0.000
atom # 81 mmtype 5 charge: 0.000
atom # 82 mmtype 5 charge: 0.000
atom # 83 mmtype 5 charge: 0.000
atom # 84 mmtype 5 charge: 0.000
atom # 85 mmtype 5 charge: 0.000
atom # 86 mmtype 5 charge: 0.000
atom # 87 mmtype 5 charge: 0.000
atom # 88 mmtype 5 charge: 0.000
atom # 89 mmtype 5 charge: 0.000
atom # 90 mmtype 5 charge: 0.000
atom # 91 mmtype 5 charge: 0.000
atom # 92 mmtype 5 charge: 0.000
MMX Energy 17.33
STR 3.13 BND 9.79
S-B -0.58 TOR -6.15
VDW -2.19 DIP/CHRG 13.33
Dipole Moment 0.26
Heat of Formation -142.011 kcal/mole;
Strain Energy 3.382
start CAT - 4 Np
0 * * * * * Energy is minimized within 0.0138 kcal * * * * *
* * * * * MM2 energy is 17.3283 kcal/mol * * * * *
Accumulated movement is 0.0007 ang/atom
------------------------------------------------------------
Heat of Formation, Strain Energies and Entropies at 300 k
(units are kcal or eu.)
Bond Enthalpy (be) and Entropy:
# Bond or Structure Each Total Tot S contrib.
* * * * * error - bond 2- 1 does not have programmed enthalpy increments.
* * * * * error - bond 3- 2 does not have programmed enthalpy increments.
* * * * * error - bond 4- 2 does not have programmed enthalpy increments.
* * * * * error - bond 5- 2 does not have programmed enthalpy increments.
* * * * * error - bond 6- 2 does not have programmed enthalpy increments.
* * * * * error - bond 11- 4 does not have programmed enthalpy increments.
* * * * * error - bond 16- 5 does not have programmed enthalpy increments.
* * * * * error - bond 21- 6 does not have programmed enthalpy increments.
* * * * * error - bond 26- 1 does not have programmed enthalpy increments.
19 C-C SP3-SP3 -0.004 -0.076 -311.600
53 C-H ALIPHATIC -3.205 -169.865 683.700
1 C-C SP2-SP3 0.170 0.170 -14.300
1 C-H OLEFINIC -3.205 -3.205 13.800
5 NEO (ALKANE) -0.707 -3.535
15 C(SP3)-METHYL -1.510 -22.650
---------------- ---------------
be = -199.161 s = 371.600
3 & 4 Ring corrections to entropy are included w/o symmetry corrections.
for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.;
for each 8-ring add 14 eu.; for higher rings add 12 eu. each.
there are no symmetry corrections to the entropy.
Heat of Formation calculation:
Partition Function Contribution (PFC)
Conformational Population Increment (POP) 0.000
Torsional Contribution (TOR) 0.000
Translation/Rotation Term (T/R) 2.400
-------------
PFC = 2.400
Heat of Formation (hf0) = energy + be + pfc -179.433
Strain Energy (energy+environment corrs.)= 3.588
CAUTION, delta hf is not correct because of missing parameters.
Use total energy or strain energy to compare the stabilities of conformers
and diastereomers. Caution, energy parameters for metal systems are
generalized and may not represent a particular metal or oxidation state.
Use heats of formation to compare stabilities of structural isomers like
acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many
bond contributions to the heat of formation are unknown-these contribute
0.0 to the value given.
MMX Energy 17.33
STR 3.13 BND 9.80
S-B -0.58 TOR -6.15
VDW -2.20 DIP/CHRG 13.33
Dipole Moment 0.26
Incomplete heat of formation -179.433 kcal/mole
end CAT - 4 Np
MMX Energy 17.33
STR 3.13 BND 9.80
S-B -0.58 TOR -6.15
VDW -2.20 DIP/CHRG 13.33
Dipole Moment 0.26
Incomplete heat of formation -179.433 kcal/mole
end CAT - 4 Np
wfileicats.inp
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