Title: | /Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2w-Products |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195296 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H14Mo2NO17P |
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 | -205.2848 | eV |
Kinetic Energy | 139.5805 | eV |
Coulomb (Steric+OrbInt) Energy | 43.2736 | eV |
XC Energy | -234.5911 | eV |
Solvation | -7.0808 | eV |
Dispersion Energy | -2.2060 | eV |
Total Bonding Energy | -266.3086 | eV |
Sum-of-Fragments: | 0.00000000017237 |
Orthogonalized Fragments: | 0.00074739373134 |
SCF: | 0.00133380213347 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.50655338 | -98.67102916 | -104.26768942 | 1.20270936 | -79.72995739 | 37.30384402 |
Zero-point | 6.626125 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.053 | 36.294 | 128.997 | 210.344 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 172.292 | 174.070 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 115.129 | 121.091 | |
G (kJ.mol-1 // kcal.mol-1) | -25226.5 // -6029.3 |
Factor | |
---|---|
Cpu | 66536.92 |
System | 474.76 |
Elapsed | 67900.94 |