How to calculate the free energy of solvation (Dmol3) ?
Dear all, I'm working on the graphene oxide system that interacts with a cation , I calculated the energy in vacuum for the system:
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 31 -4420.4093457 -0.0000183 0.001148 0.004785
and also applied COSMO calculation were I obtained:
Energy components:
Sum of atomic energies = -4390.3641518Ha
Kinetic = -48.1626202Ha
Electrostatic = -0.0722417Ha
Exchange-correlation = 11.1177754Ha
Spin polarization = 7.1823871Ha
DFT-D correction = -0.2053994Ha
=====================
Total DFT-D energy = -4420.5042507Ha
Total Energy Binding E Time Iter
Ef -4420.504251Ha -30.1400989Ha 14.4m 10
Df binding energy extrapolated to T=0K -30.1150071 Ha -819.47139 eV
Diel. energy -0.120121 -0.120121
=============================================================================
DMol3/COSMO Results
cosmo energy [Hartree atomic units] [eV] [kcal/mol]
Total energy = -4420.504251
Total energy + OC corr. = -4420.504251
Dielectric (solvation) energy = -0.120121 -3.269 -75.38
Diel. energy + OC corr. = -0.120121 -3.269 -75.38
Surface area of cavity [au] = 3176.430
Total Volume of cavity [au] = 7858.367
Surface area of cavity [A**2] = 889.491016
Total Volume of cavity [A**3] = 1164.489851
screening charge
cosmo = -0.00001
corrected total = -0.00001
=============================================================================
so my question is: HOW CAN I GET the free energy of solvation (Dmol3) or even the solubility from these data ?
I fond this on the internet :
Determination of nonelectrostatic contributions to the free energy of solvation
but I still cannot figure it out how to do this ?
Thank you in advance for your help!