Hint geometry optimization
Hello all;
This had been a problem to me many months. Hope
somebody patient enough to point out what molecular
package can give cartesian coordinates for benzamidine
as follows:
ATOM1 C1 BEN 1 -1.853 14.311 16.658 ben C
ATOM2 C2 BEN 1 -2.107 15.653 16.758 ben C
ATOM3 H2 BEN 1 -2.573 16.191 15.916 ben H
ATOM4 C3 BEN 1 -1.774 16.341 17.932 ben C
ATOM5 H3 BEN 1 -1.983 17.421 18.014 ben H
ATOM6 C4 BEN 1 -1.175 15.662 19.005 ben C
ATOM7 H4 BEN 1 -0.914 16.201 19.931 ben H
ATOM8 C5 BEN 1 -0.914 14.295 18.885 ben C
ATOM9 H5 BEN 1 -0.441 13.744 19.715 ben H
ATOM10 C6 BEN 1 -1.257 13.634 17.708 ben C
ATOM11 H6 BEN 1 -1.051 12.555 17.611 ben H
ATOM12 C7 BEN 1 -2.193 13.627 15.496 ben C
ATOM13 N1 BEN 1 -2.797 14.235 14.491 ben N
ATOM14 N2 BEN 1 -1.762 12.391 15.309 ben N
ATOM15 H11 BEN 1 -3.039 13.707 13.640 ben H
ATOM16 H12 BEN 1 -3.026 15.237 14.558 ben H
ATOM17 H21 BEN 1 -1.287 11.890 16.073 ben H
ATOM18 H22 BEN 1 -1.901 11.929 14.399 ben H
I tried 2 different commercial molecular modeling
package both have MM & semiempirical yet, I cant find
result of conformation as above. Based from what I did
these 2 commercial packages generated small cartesian
coordinates.
Would someone please show where is the
problem.....advice some reading journals.....or even
give any ideas.
Sincerely,
Amor
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