Dear ccavender,
Thank you for explaining my results. Unfortunately, it is impossible to fragment the molecule at the Cl-C bond. The following error appears:
Exception: Orbital 58 is not complete over two link atoms. To avoid this error, please try to avoid cutting multiple bonds, aromatic rings, etc., in your definitions of fragments.
So I split it into two big pieces.
the first fragment is O = C-O-C = O and the second fragment is an aromatic ring. As a result of this fragmentation, I obtained interaction energy between fragments 1 and 2 equal to -1.143 kcal/mol.
According to SAPT0 analysis, the interaction energy of a fragment in which one of the chlorine atoms is replaced by a hydrogen atom is estimated as -3.4 kcal/mol. It is assumed that the distances between oxygen and hydrogen atoms are larger than the Van der Waals radius, so there will be no contribution to the Cl-O interaction.
Please tell me how plausible my fi-sapt calculation results are with the new molecule fragmentation scheme?
Best regards,
Eugene