Title: | /No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-Prod+4wat |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195313 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H14NO11P |
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 | -155.5002 | eV |
Kinetic Energy | 174.7522 | eV |
Coulomb (Steric+OrbInt) Energy | -19.0665 | eV |
XC Energy | -194.6891 | eV |
Solvation | -7.2732 | eV |
Dispersion Energy | -1.1832 | eV |
Total Bonding Energy | -202.9601 | eV |
Sum-of-Fragments: | 0.00000000011422 |
Orthogonalized Fragments: | 0.00050892728438 |
SCF: | 0.00118534471788 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.41944809 | 3.09544929 | -18.33420825 | 17.13524179 | -1.56606454 | 70.28420631 |
Zero-point | 6.094254 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 43.062 | 34.511 | 87.153 | 164.726 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 153.416 | 155.193 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 78.728 | 84.690 | |
G (kJ.mol-1 // kcal.mol-1) | -19136.4 // -4573.7 |
Factor | |
---|---|
Cpu | 71757.70 |
System | 317.28 |
Elapsed | 163847.84 |