Title: | /W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-TS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195281 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C12H18N2O32P2W5 |
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 | -426.8197 | eV |
Kinetic Energy | 420.7714 | eV |
Coulomb (Steric+OrbInt) Energy | -10.8769 | eV |
XC Energy | -460.4373 | eV |
Solvation | -20.3465 | eV |
Dispersion Energy | -5.3333 | eV |
Total Bonding Energy | -503.0423 | eV |
Sum-of-Fragments: | 0.00000000037501 |
Orthogonalized Fragments: | 0.00163646935659 |
SCF: | 0.00244017624228 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
17.17624943 | -10.09907140 | -5.82497562 | 33.81819899 | 34.68119294 | -50.99444841 |
Zero-point | 10.418157 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 48.135 | 40.792 | 240.151 | 329.078 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 276.488 | 278.266 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 214.518 | 220.479 | |
G (kJ.mol-1 // kcal.mol-1) | -47780 // -11419.7 |
Factor | |
---|---|
Cpu | 153493.79 |
System | 2001.27 |
Elapsed | 159429.81 |