COSMO Validation

The COSMO solvation method is common to all NDDO methods, so in order to check that COSMO is working correctly, it is sufficient to run one molecule using one method. Dr Andreas Klampt, author of COSMO, has stated that for AM1 methanol, run using a modified MOPAC 7, the following results should be obtained:

FINAL HEAT OF FORMATION = -60.79407 KCAL
COSMO AREA = 66.32 SQUARE ANGSTROMS
COSMO VOLUME = 47.52 CUBIC ANGSTROMS

Because of small differences in software, the results from current MOPACs are slightly different. To validate COSMO using MOPAC2016, run methanol (CH₃OH) using keywords "AM1 PRECISE EPS=78.4", and check that the following values are obtained:

FINAL HEAT OF FORMATION = -60.791xx KCAL
COSMO AREA = 65.97 SQUARE ANGSTROMS
COSMO VOLUME = 47.15 CUBIC ANGSTROMS
DIELECTRIC ENERGY = -0.1821x EV

Other quantities of interest are:

TOTAL ENERGY = -504.1678x EV
ELECTRONIC ENERGY = -439.6257x EV POINT GROUP: Cs
CORE-CORE REPULSION = -64.5421x EV

(Here is the data set that was used in generating the results given above)

 eps=78.4 precise am1 1scf
 Methanol
 
  O         0.00000000 +0    0.0000000 +0    0.0000000 +0                     
  C         1.41376397 +1    0.0000000 +0    0.0000000 +0    1    0    0      
  H         1.11883250 +1  105.4100509 +1    0.0000000 +0    2    1    0       
  H         1.11822538 +1  110.6169278 +1  119.0723551 +1    2    1    3       
  H         1.11822266 +1  110.6330403 +1 -119.0633582 +1    2    1    3       
  H         0.96604061 +1  107.1304037 +1  179.7291695 +1    1    2    3