Title: | /2V/V2_Product V2_Product |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6075 |
Program: | ADF 2016 |
Author: | González Fabra, Joan |
Formula: | C 44 H 30 Cl 12 N 2 O 10 V 2 |
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 | -594.8367 | eV |
Kinetic Energy | 569.4146 | eV |
Coulomb (Steric+OrbInt) Energy | -11.1151 | eV |
XC Energy | -598.3467 | eV |
Solvation | -1.2146 | eV |
Dispersion Energy | -3.7815 | eV |
Total Bonding Energy | -639.8800 | eV |
Sum-of-Fragments: | 0.00000000018517 |
Orthogonalized Fragments: | 0.00003081167883 |
SCF: | 0.00001761279079 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
19.39972330 | 19.59728152 | 30.29937365 | -0.06600144 | -28.92088359 | -19.33372185 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.03323 |
Zero-point | 17.477426 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.289 | 41.752 | 261.964 | 351.005 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 442.648 | 444.425 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 246.680 | 252.642 | |
G (kJ.mol-1 // kcal.mol-1) | -60314.9 // -14415.6 |