Title: | /Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-Reactants |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195301 |
Program: | ADF 2018 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H12Mo2NO16P |
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 | -196.6363 | eV |
Kinetic Energy | 114.7493 | eV |
Coulomb (Steric+OrbInt) Energy | 60.7443 | eV |
XC Energy | -220.9053 | eV |
Solvation | -7.5068 | eV |
Dispersion Energy | -1.7383 | eV |
Total Bonding Energy | -251.2931 | eV |
Sum-of-Fragments: | 0.00000000016204 |
Orthogonalized Fragments: | 0.00072791229636 |
SCF: | 0.00120776407806 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.81897406 | -94.81409079 | -175.37273999 | 90.45772693 | -112.73681511 | -75.63875287 |
Zero-point | 5.965975 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.962 | 36.504 | 121.354 | 202.820 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 156.032 | 157.810 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 110.009 | 115.971 | |
G (kJ.mol-1 // kcal.mol-1) | -23836.3 // -5697 |
Factor | |
---|---|
Cpu | 16389.06 |
System | 205.43 |
Elapsed | 16642.62 |