that patch is new, right? also, i'm not sure, but in the COSMO part of the output i didn't attach originally is:
Total DFT energy = -1144.144378448133
One electron energy = -5654.477100400897
Coulomb energy = 2607.095668751906
Exchange-Corr. energy = -156.929943044225
Nuclear repulsion energy = 2058.598637126281
Numeric. integr. density = 178.000323079243
Total iterative time = 76.1s
COSMO solvation results
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gas phase energy = -1144.1300273697
sol phase energy = -1144.1443784481
(electrostatic) solvation energy = 0.0143510784 ( 9.01 kcal/mol)
DFT Final Molecular Orbital Analysis
So I would assume that solvation energy is the solute-solvent interaction energy that you mentioned, isn't it? If so, than this energy is much smaller - only 0.01 Hartree, whereas the difference was bigger than 1 Hartree.
Of course, I'll apply the patch and try the calculation again.
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