GENERAL INFO
| Title: | alpha-_W18O54(PO4)2__6-_BP86_GO-PBE0_SP_Vacuum_TZP_TMA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327874 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | C24H72N6O62P2W18 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -970.584184 | eV |
| Kinetic Energy | 1220.056395 | eV |
| Coulomb (Steric+OrbInt) Energy | -388.044324 | eV |
| XC Energy | -1400.691980 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -1539.264093 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001097876781 |
| Orthogonalized Fragments: | 0.00891016677240 |
| SCF: | 0.01221582696098 |
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 |
|---|---|---|---|
| -3.05156735 | -2.57145896 | 8.29031137 | 8.679958 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 189.41548469 | 78.08029050 | 37.08189313 | -28.40800028 | -51.70744757 | -161.00748441 |
Timing
| Factor | |
|---|---|
| Cpu | 20234.62140000 |
| System | 204.41070600 |
| Elapsed | 22033.03369713 |
Input file
Report data
This HTML file
