Title: | /2V/V_Oxidation/V2_O2/TS_O2_Triplet TS_O2_Triplet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6068 |
Program: | ADF 2016 |
Author: | González Fabra, Joan |
Formula: | C 42 H 24 Cl 12 N 2 O 8 V 2 |
Calculation type: | Transition state (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 | -557.9548 | eV |
Kinetic Energy | 518.5292 | eV |
Coulomb (Steric+OrbInt) Energy | 8.7228 | eV |
XC Energy | -548.8350 | eV |
Solvation | -1.0893 | eV |
Dispersion Energy | -3.1238 | eV |
Total Bonding Energy | -583.7509 | eV |
Sum-of-Fragments: | 0.00000000017541 |
Orthogonalized Fragments: | 0.00003067990734 |
SCF: | 0.00001608441341 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.44004624 | -0.84561477 | 1.58936062 | 73.69550156 | -50.23909501 | 7.74454468 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.03397 |
Zero-point | 15.288206 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.139 | 41.536 | 237.748 | 326.424 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 388.060 | 389.838 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 222.245 | 228.207 | |
G (kJ.mol-1 // kcal.mol-1) | -55097 // -13168.5 |