GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__4_BP86_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312917 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O60Se2W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -587.737559 | eV |
| Kinetic Energy | 468.097024 | eV |
| Coulomb (Steric+OrbInt) Energy | 17.072374 | eV |
| XC Energy | -547.543294 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -650.111456 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000076272 |
| Orthogonalized Fragments: | 0.00242946230745 |
| SCF: | 0.00168168886851 |
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 |
|---|---|---|---|
| 0.01994516 | 0.01217031 | 0.00197487 | 0.012329 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 45.06018615 | 20.03192780 | 2.31859437 | -91.34253051 | -15.89072530 | 46.28234436 |
Timing
| Factor | |
|---|---|
| Cpu | 4212.49921500 |
| System | 79.24144800 |
| Elapsed | 4351.72390389 |
Input file
Report data
This HTML file
