Title: | /Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4w-Products |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195290 |
Program: | ADF 2018 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H18Mo2NO19P |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | -2 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Dielectric Constant (EPSL) | 78.39000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -222.2544 | eV |
Kinetic Energy | 155.9746 | eV |
Coulomb (Steric+OrbInt) Energy | 40.3744 | eV |
XC Energy | -260.2603 | eV |
Solvation | -7.0208 | eV |
Dispersion Energy | -2.5558 | eV |
Total Bonding Energy | -295.7424 | eV |
Sum-of-Fragments: | 0.00000000019259 |
Orthogonalized Fragments: | 0.00097460554773 |
SCF: | 0.00158402656527 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.94625815 | -108.43871052 | -211.52082942 | 57.68364080 | -131.40898433 | -22.73738265 |
Zero-point | 8.037015 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.227 | 36.622 | 135.865 | 217.715 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 206.474 | 208.251 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 129.035 | 134.997 | |
G (kJ.mol-1 // kcal.mol-1) | -27932.6 // -6676 |
Factor | |
---|---|
Cpu | 32060.72 |
System | 347.24 |
Elapsed | 32476.96 |