Title: | /W5-Substrate-Assisted-Mech W2O15-2NPP-H2O-4wat-Int |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195280 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C12H18N2O32P2W5 |
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: | -4 |
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 | -427.3187 | eV |
Kinetic Energy | 419.5795 | eV |
Coulomb (Steric+OrbInt) Energy | -8.3730 | eV |
XC Energy | -461.1966 | eV |
Solvation | -20.6491 | eV |
Dispersion Energy | -5.3979 | eV |
Total Bonding Energy | -503.3557 | eV |
Sum-of-Fragments: | 0.00000000037523 |
Orthogonalized Fragments: | 0.00161445109879 |
SCF: | 0.00241145717336 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-0.31928477 | -5.92037747 | 10.80950806 | 52.91340142 | 66.77356904 | -52.59411665 |
Zero-point | 10.486123 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 48.135 | 40.800 | 235.360 | 324.294 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 277.674 | 279.452 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 214.582 | 220.544 | |
G (kJ.mol-1 // kcal.mol-1) | -47799.3 // -11424.3 |
Factor | |
---|---|
Cpu | 103543.33 |
System | 2202.60 |
Elapsed | 106585.48 |