GENERAL INFO
| Title: | alpha-_W18O54(PO4)2__6-_BP86_GO-PBE0_SP_Acetonitrile_TZP_Li |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327868 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li6O62P2W18 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Acetonitrile | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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: | 2417.20385696 | |
| COSMO surface volume: | 7753.77085178 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -660.448967 | eV |
| Kinetic Energy | 676.575574 | eV |
| Coulomb (Steric+OrbInt) Energy | -115.303712 | eV |
| XC Energy | -822.079570 | eV |
| Solvation | -5.714503 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -926.971181 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001097679347 |
| Orthogonalized Fragments: | 0.00808200238105 |
| SCF: | 0.00756641246816 |
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 |
|---|---|---|---|
| 0.17907501 | -0.30209421 | 1.84478391 | 1.869355 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -69.39936715 | -26.46460249 | 6.98019809 | 83.95492628 | 21.42633647 | -14.55555913 |
Timing
| Factor | |
|---|---|
| Cpu | 12128.94241100 |
| System | 143.77435000 |
| Elapsed | 12737.84465885 |
Input file
Report data
This HTML file
