GENERAL INFO
| Title: | alpha-_W18O56(WO6)__10-_B3LYP_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312860 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62W19 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( B3LYP == 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 | -592.815376 | eV |
| Kinetic Energy | 542.946662 | eV |
| Coulomb (Steric+OrbInt) Energy | 70.831276 | eV |
| XC Energy | -779.405569 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -758.443006 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000074342 |
| Orthogonalized Fragments: | 0.00220671989257 |
| SCF: | 0.00165083264311 |
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 |
|---|---|---|---|
| -0.39599731 | -0.36181609 | 1.02090523 | 1.083124 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 181.63719282 | -24.36264132 | 12.33067370 | 164.57648967 | 22.36133991 | -346.21368249 |
Timing
| Factor | |
|---|---|
| Cpu | 218371.26656200 |
| System | 6421.33046400 |
| Elapsed | 231289.15584183 |
Input file
Report data
This HTML file
