GENERAL INFO
| Title: | alpha-_W18O54(PO4)2__6-_B3LYP_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312887 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62P2W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -6 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -641.571853 | eV |
| Kinetic Energy | 600.345747 | eV |
| Coulomb (Steric+OrbInt) Energy | 8.540167 | eV |
| XC Energy | -783.161902 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -815.847841 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073631 |
| Orthogonalized Fragments: | 0.00258373075238 |
| SCF: | 0.00192124934435 |
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 |
|---|---|---|---|
| 0.00796988 | -0.00791400 | 0.01040286 | 0.013071 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 68.15099470 | 39.33081415 | 59.85437469 | 15.00382671 | -112.72878101 | -83.15482141 |
Timing
| Factor | |
|---|---|
| Cpu | 234083.25480600 |
| System | 2490.14370300 |
| Elapsed | 239595.29840803 |
Input file
Report data
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