GENERAL INFO
| Title: | alpha-_W18O54(PO4)2__6-_BP86_no_TZP_Li |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312872 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li6O62P2W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -655.162758 | eV |
| Kinetic Energy | 504.447572 | eV |
| Coulomb (Steric+OrbInt) Energy | 36.055696 | eV |
| XC Energy | -581.258802 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -695.918293 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000078145 |
| Orthogonalized Fragments: | 0.00269956389263 |
| SCF: | 0.00201376520883 |
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 |
|---|---|---|---|
| 0.49015776 | -0.25357220 | 1.04336696 | 1.073738 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.65211314 | -29.23105139 | 5.12236727 | 52.18241737 | 20.74798233 | -5.53030424 |
Timing
| Factor | |
|---|---|
| Cpu | 6738.09012500 |
| System | 389.85808300 |
| Elapsed | 7294.21907210 |
Input file
Report data
This HTML file
