Title: | /Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-Products |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195293 |
Program: | ADF 2018 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H16Mo2NO18P |
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 | -212.4175 | eV |
Kinetic Energy | 153.0212 | eV |
Coulomb (Steric+OrbInt) Energy | 35.3647 | eV |
XC Energy | -247.1776 | eV |
Solvation | -7.2810 | eV |
Dispersion Energy | -2.3143 | eV |
Total Bonding Energy | -280.8045 | eV |
Sum-of-Fragments: | 0.00000000018227 |
Orthogonalized Fragments: | 0.00087479890196 |
SCF: | 0.00147726438928 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.68208319 | -113.85411353 | -88.02021151 | -53.15254973 | -98.58138647 | 60.83463292 |
Zero-point | 7.277561 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.141 | 36.610 | 145.439 | 227.190 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 189.523 | 191.300 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 125.453 | 131.414 | |
G (kJ.mol-1 // kcal.mol-1) | -26574 // -6351.3 |
Factor | |
---|---|
Cpu | 60611.12 |
System | 2150.23 |
Elapsed | 67182.32 |