Title: | /1V/TS-OV/Freq Freq-TS |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6106 |
Program: | ADF 2016 |
Author: | González Fabra, Joan |
Formula: | C23H20Cl6NO7V |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
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 | -325.1745 | eV |
Kinetic Energy | 319.6326 | eV |
Coulomb (Steric+OrbInt) Energy | -16.3031 | eV |
XC Energy | -336.8333 | eV |
Solvation | -0.7463 | eV |
Dispersion Energy | -1.8671 | eV |
Total Bonding Energy | -361.2915 | eV |
Sum-of-Fragments: | 0.00000000010146 |
Orthogonalized Fragments: | 0.00001871020090 |
SCF: | 0.00002049953238 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.15243346 | 34.52545297 | -10.77312696 | 8.93856923 | 6.14494442 | 35.21386423 |
Zero-point | 10.600637 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.445 | 38.199 | 135.655 | 219.298 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 265.517 | 267.295 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 134.874 | 140.836 | |
G (kJ.mol-1 // kcal.mol-1) | -34012 // -8129.1 |