Title: | /W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-Int |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195284 |
Program: | ADF 2018 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C12H10N2O28P2W5 |
Calculation type: | Transition state (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 | -393.6599 | eV |
Kinetic Energy | 369.8932 | eV |
Coulomb (Steric+OrbInt) Energy | 13.2482 | eV |
XC Energy | -409.0604 | eV |
Solvation | -20.7276 | eV |
Dispersion Energy | -4.3765 | eV |
Total Bonding Energy | -444.6830 | eV |
Sum-of-Fragments: | 0.00000000033467 |
Orthogonalized Fragments: | 0.00152434583059 |
SCF: | 0.00204746644860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
15.23899342 | 10.31977718 | 2.38581659 | 11.58804474 | 82.88178828 | -26.82703816 |
Zero-point | 7.848422 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 48.004 | 40.545 | 194.764 | 283.313 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 210.740 | 212.518 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 179.141 | 185.103 | |
G (kJ.mol-1 // kcal.mol-1) | -42367.1 // -10126 |
Factor | |
---|---|
Cpu | 174235.62 |
System | 5396.97 |
Elapsed | 191591.99 |