GENERAL INFO
| Title: | /2V/V_Oxidation/V2_O2/V2_O2_OH_Trip V2_O2_OH_Trip |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6063 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 42 H 26 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 |
MOLECULAR INFO
| Charge | |
| Multiplicity | 1 |
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 | -571.8441 | eV |
| Kinetic Energy | 541.1690 | eV |
| Coulomb (Steric+OrbInt) Energy | -5.6400 | eV |
| XC Energy | -566.3813 | eV |
| Solvation | -1.4780 | eV |
| Dispersion Energy | -3.4730 | eV |
| Total Bonding Energy | -607.6474 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018345 |
| Orthogonalized Fragments: | 0.00003104968162 |
| SCF: | 0.00001680630094 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | -186.71926528 |
| quad-xy | 35.60316687 |
| quad-xz | -23.11733235 |
| quad-yy | 143.30767625 |
| quad-yz | 10.25085859 |
| quad-zz | 43.41158903 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.00978 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 16.036683 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.222 | 41.766 | 242.825 | 331.813 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 406.849 | 408.626 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 233.945 | 239.906 | |
| G (kJ.mol-1 // kcal.mol-1) | -57330.8 // -13702.4 |
Report data
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