From owner-chemistry@ccl.net Sun May  2 17:40:00 2010
From: "Comp Chem compchemgroup1#gmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL:G: Sigma and Pi orbitals via NBO
Message-Id: <-41782-100502173922-28350-A66yDsMjOIy3+3674TvTkA/a\server.ccl.net>
X-Original-From: "Comp  Chem" <compchemgroup1/a\gmail.com>
Date: Sun, 2 May 2010 17:39:21 -0400


Sent to CCL by: "Comp  Chem" [compchemgroup1#gmail.com]
Dear All,
How I can identify the sigma and pi orbital from NBO analysis using Gaussian 09? 

Another question, I have dinuclear complex includes -Cu1-O(H)-Cu2- (the oxygen of hydroxyl group is coordinated with both Cu-atom). I did NBO analysis and I found the second perterbution energy of LP(3)O-->BDCu1-Cu2 = 72 kJ/mol. The question is how I know which orbital in both Cu1 and Cu2 interact with the lone pair of oxygen (2Pz??
Thanks 
CCG1