Title: | /2V/V_Oxidation/V_O2_H2O/V_O2_H2O_0_0 V_O2_H2O_0_0 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6056 |
Program: | ADF 2016 |
Author: | González Fabra, Joan |
Formula: | C 21 H 14 Cl 6 N 1 O 6 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 | -293.0929 | eV |
Kinetic Energy | 276.1405 | eV |
Coulomb (Steric+OrbInt) Energy | -0.7685 | eV |
XC Energy | -291.9658 | eV |
Solvation | -1.1758 | eV |
Dispersion Energy | -1.5305 | eV |
Total Bonding Energy | -312.3930 | eV |
Sum-of-Fragments: | 0.00000000009565 |
Orthogonalized Fragments: | 0.00001583029159 |
SCF: | 0.00001735502026 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.06079108 | 36.77748642 | -27.42887963 | -2.34165624 | 8.50148458 | 43.40244733 |
Zero-point | 8.410265 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.237 | 37.875 | 121.601 | 204.712 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 212.825 | 214.603 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 120.244 | 126.206 | |
G (kJ.mol-1 // kcal.mol-1) | -29496.3 // -7049.8 |