Title: | /No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-reac |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195318 |
Program: | ADF 2018 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H6NO7P |
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 | -123.6929 | eV |
Kinetic Energy | 122.2219 | eV |
Coulomb (Steric+OrbInt) Energy | 9.4402 | eV |
XC Energy | -143.1959 | eV |
Solvation | -8.4369 | eV |
Dispersion Energy | -0.6386 | eV |
Total Bonding Energy | -144.3022 | eV |
Sum-of-Fragments: | 0.00000000007436 |
Orthogonalized Fragments: | 0.00044682002947 |
SCF: | 0.00083966263614 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.47419095 | 31.24116509 | -0.17113113 | 27.83864199 | -0.12764895 | 51.63554896 |
Zero-point | 3.479563 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 42.265 | 32.850 | 51.316 | 126.431 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 87.812 | 89.590 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 48.109 | 54.071 | |
G (kJ.mol-1 // kcal.mol-1) | -13703.4 // -3275.2 |
Factor | |
---|---|
Cpu | 12135.27 |
System | 640.14 |
Elapsed | 14039.92 |