GENERAL INFO
| Title: | gamma_-_W18O56(WO6)__10-_PBE0_Water_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312848 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62W19 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -10 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| 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 | |
| COSMO surface area: | 2329.99952347 | |
| COSMO surface volume: | 6959.19947998 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -635.298146 | eV |
| Kinetic Energy | 663.257052 | eV |
| Coulomb (Steric+OrbInt) Energy | 24.749981 | eV |
| XC Energy | -877.099916 | eV |
| Solvation | -102.371161 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -926.762189 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073263 |
| Orthogonalized Fragments: | 0.00225023848826 |
| SCF: | 0.00177756127814 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.14190173 | 4.43943318 | 0.07918189 | 4.440139 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 157.93666887 | 7.82778262 | -8.18360581 | 153.30265862 | -2.88912652 | -311.23932750 |
Timing
| Factor | |
|---|---|
| Cpu | 237693.79121000 |
| System | 3913.09038900 |
| Elapsed | 243340.04874492 |
Input file
Report data
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