GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__5_PBE0_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312916 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O60Se2W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -635.895336 | eV |
| Kinetic Energy | 600.385955 | eV |
| Coulomb (Steric+OrbInt) Energy | -11.800905 | eV |
| XC Energy | -810.536652 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -857.846938 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000070747 |
| Orthogonalized Fragments: | 0.00267467912615 |
| SCF: | 0.00194993217162 |
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 |
|---|---|---|---|
| 0.01681538 | 0.01025497 | 0.00169024 | 0.010393 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 44.36539928 | 19.75213803 | 2.27688186 | -89.95180707 | -15.64384380 | 45.58640779 |
Timing
| Factor | |
|---|---|
| Cpu | 212143.11085800 |
| System | 2830.85053900 |
| Elapsed | 227920.12829900 |
Input file
Report data
This HTML file
