GENERAL INFO
| Title: | /2V/V_Oxidation/V2_O2/TS_O2_Singlet TS_O2_Singlet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6058 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 42 H 26 Cl 12 N 2 O 10 V 2 |
| Calculation type: | Transition state (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -571.6034 | eV |
| Kinetic Energy | 538.9070 | eV |
| Coulomb (Steric+OrbInt) Energy | -2.8634 | eV |
| XC Energy | -564.9887 | eV |
| Solvation | -1.3949 | eV |
| Dispersion Energy | -3.4267 | eV |
| Total Bonding Energy | -605.3701 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018359 |
| Orthogonalized Fragments: | 0.00003191111826 |
| SCF: | 0.00003416830587 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.88736540 | -11.85667303 | -13.04416256 | 141.67155785 | -8.51166423 | 2.21580755 |
Report data
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