GENERAL INFO
| Title: | alpha-_W18O56(WO6)__10-_BP86_Water_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312859 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62W19 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| 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: | 2346.00110507 | |
| COSMO surface volume: | 6975.48411774 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -589.183313 | eV |
| Kinetic Energy | 524.825873 | eV |
| Coulomb (Steric+OrbInt) Energy | 61.576873 | eV |
| XC Energy | -608.811657 | eV |
| Solvation | -101.770415 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -713.362630 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000078968 |
| Orthogonalized Fragments: | 0.00212177842681 |
| SCF: | 0.00156830286552 |
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 |
|---|---|---|---|
| -0.45274103 | -0.48140180 | 3.17857956 | 3.214827 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 166.06940901 | -22.23778158 | 25.17803375 | 143.16562062 | 32.87697267 | -309.23502963 |
Timing
| Factor | |
|---|---|
| Cpu | 41779.71363800 |
| System | 446.84537100 |
| Elapsed | 89116.47409487 |
Input file
Report data
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