GENERAL INFO
| Title: | V08O24_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/30227 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | O24V8 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -8 |
| 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 |
| 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 | -167.6405 | eV |
| Kinetic Energy | 263.8832 | eV |
| Coulomb (Steric+OrbInt) Energy | -50.2396 | eV |
| XC Energy | -256.6872 | eV |
| Solvation | -78.5017 | eV |
| Total Bonding Energy | -289.1859 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050818 |
| Orthogonalized Fragments: | 0.00025448914296 |
| SCF: | 0.00012384291222 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2679.27587770 | -838.93468800 | -2092.96570928 | 1992.34754218 | -2672.00793022 | -4671.62341988 |
Timing
| Factor | |
|---|---|
| Cpu | 4715.66 |
| System | 145.31 |
| Elapsed | 5045.50 |
Report data
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