Title: | /1V/V_BP_H2O V_BP_H2O |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6085 |
Program: | ADF 2016 |
Author: | González Fabra, Joan |
Formula: | C 21 H 14 Cl 6 N 1 O 4 V 1 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
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 | -285.5811 | eV |
Kinetic Energy | 253.6857 | eV |
Coulomb (Steric+OrbInt) Energy | 15.5289 | eV |
XC Energy | -265.3470 | eV |
Solvation | -6.8187 | eV |
Dispersion Energy | -1.4112 | eV |
Total Bonding Energy | -289.9434 | eV |
Sum-of-Fragments: | 0.00000000008774 |
Orthogonalized Fragments: | 0.00001603898656 |
SCF: | 0.00001671898130 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
81.56422544 | -32.17819181 | -37.92441200 | -16.41513037 | -8.07765070 | -65.14909507 |
Zero-point | 8.216598 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.083 | 37.683 | 102.973 | 185.739 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 205.722 | 207.499 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 106.325 | 112.287 | |
G (kJ.mol-1 // kcal.mol-1) | -27336.3 // -6533.5 |