GENERAL INFO
| Title: | alpha-_PW12O40__3-_BP86_no_TZP_Li |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312961 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li3O40PW12 |
| 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 | -427.059880 | eV |
| Kinetic Energy | 335.754210 | eV |
| Coulomb (Steric+OrbInt) Energy | 12.411756 | eV |
| XC Energy | -370.822127 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -449.716042 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050727 |
| Orthogonalized Fragments: | 0.00173991220224 |
| SCF: | 0.00135717975268 |
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 |
|---|---|---|---|
| 0.79271750 | -0.67819472 | -0.95208123 | 1.168934 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.51094564 | -15.89910954 | 35.43801498 | 35.77290215 | -34.66836520 | -28.26195651 |
Timing
| Factor | |
|---|---|
| Cpu | 1294.44568800 |
| System | 74.74840000 |
| Elapsed | 1415.17537379 |
Input file
Report data
This HTML file
