GENERAL INFO
| Title: | _W18O54(SO3)2__4-_PBE0_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312834 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O60S2W18 |
| 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 | -647.819993 | eV |
| Kinetic Energy | 622.303724 | eV |
| Coulomb (Steric+OrbInt) Energy | -20.125865 | eV |
| XC Energy | -818.730946 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -864.373080 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000070791 |
| Orthogonalized Fragments: | 0.00268986951909 |
| SCF: | 0.00213945401892 |
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 |
|---|---|---|---|
| -0.01780773 | 0.00000024 | -0.00000025 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 48.00997424 | 0.00000390 | 0.00000838 | 48.02431384 | -0.00000516 | -96.03428809 |
Timing
| Factor | |
|---|---|
| Cpu | 113229.84670200 |
| System | 1897.62539100 |
| Elapsed | 116012.13507700 |
Input file
Report data
This HTML file
