GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__4-_BP86_GO-PBE0_SP_Vacuum_TZP_Li |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327886 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li4O60Se2W18 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -619.511559 | eV |
| Kinetic Energy | 639.293903 | eV |
| Coulomb (Steric+OrbInt) Energy | -126.777351 | eV |
| XC Energy | -771.619198 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -878.614205 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001105438716 |
| Orthogonalized Fragments: | 0.00949302789954 |
| SCF: | 0.00890933736211 |
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 |
|---|---|---|---|
| 0.83301803 | 1.17839233 | 0.45163291 | 1.261975 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 33.31338332 | -31.02649938 | -32.92547487 | 55.77528691 | 46.28656349 | -89.08867023 |
Timing
| Factor | |
|---|---|
| Cpu | 12304.55382900 |
| System | 146.19902900 |
| Elapsed | 12875.78428721 |
Input file
Report data
This HTML file
