GENERAL INFO
| Title: | alpha-_W18O56(WO6)__10-_PBE0_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312861 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62W19 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -10 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -617.866476 | eV |
| Kinetic Energy | 560.767862 | eV |
| Coulomb (Steric+OrbInt) Energy | 88.791252 | eV |
| XC Energy | -856.891376 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -825.198738 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073219 |
| Orthogonalized Fragments: | 0.00225344456529 |
| SCF: | 0.00176972466010 |
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 |
|---|---|---|---|
| -0.36504799 | -0.42150547 | 0.94592885 | 1.035591 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 178.80615020 | -19.79557416 | 14.30174960 | 157.94106489 | 23.43530200 | -336.74721510 |
Timing
| Factor | |
|---|---|
| Cpu | 34440.53135100 |
| System | 363.93303300 |
| Elapsed | 36278.98160791 |
Input file
Report data
This HTML file
