Hello Community!

I am new to DMol3 and currently optimizing my system under the COSMO effect along with dispersion correction. In the output file (.outmol), I obtained the following energy terms:

"

Energy components:

Sum of atomic energies =     -340.5930383Ha

Kinetic =      -17.9609462Ha

Electrostatic =        5.6739496Ha

Exchange-correlation =        0.8452897Ha

Nonlocal-exchange =        9.5364448Ha

Spin polarization =      -22.2633431Ha

DFT-D correction =       -0.0181104Ha

=====================

Total DFT-D energy =     -364.7797539Ha

Total Energy           Binding E                   Time   Iter

Ef         -364.779754Ha       -24.1867155Ha                  86.4m     30

Diel. energy   -0.307456   -0.307456

=============================================================================

DMol3/COSMO Results

cosmo energy                [Hartree atomic units]       [eV]     [kcal/mol]

Total energy                  =       -364.779754

Total energy + OC corr.       =       -364.779754

Dielectric (solvation) energy =         -0.307456      -8.366     -192.94

Diel. energy + OC corr.       =         -0.307456      -8.366     -192.94

"

From these results, it is evident that the software includes the DFT-D correction when calculating the total energy of the system. However, since the dielectric (solvation) energy is explicitly stated, I am uncertain about how to interpret the total energy correctly.

Should the total energy of my system be calculated as:

Total Energy = Total DFT-D energy + Dielectric (solvation) energy = (-364.7797539)+(-0.307456) Ha

or

is the total energy simply -364.779754 Ha as given in the output?

I would appreciate any clarification on this.

Merci d'vance!