GENERAL INFO
| Title: | V08O24_1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/30230 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | HO24V8 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -7 |
| 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 | -172.7475 | eV |
| Kinetic Energy | 265.0248 | eV |
| Coulomb (Steric+OrbInt) Energy | -66.8662 | eV |
| XC Energy | -253.8229 | eV |
| Solvation | -60.9398 | eV |
| Total Bonding Energy | -289.3517 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050861 |
| Orthogonalized Fragments: | 0.00023655910936 |
| SCF: | 0.00012234007756 |
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 |
|---|---|---|---|---|---|
| 2259.59678833 | -702.82737898 | -1834.11461684 | 1640.99016067 | -2305.38424233 | -3900.58694900 |
Timing
| Factor | |
|---|---|
| Cpu | 6877.17 |
| System | 158.87 |
| Elapsed | 7290.35 |
Report data
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