GENERAL INFO
| Title: | gamma_-_W18O56(WO6)__10-_BP86_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312853 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62W19 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -10 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -569.602872 | eV |
| Kinetic Energy | 423.159318 | eV |
| Coulomb (Steric+OrbInt) Energy | 120.909240 | eV |
| XC Energy | -587.505137 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -613.039451 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000078892 |
| Orthogonalized Fragments: | 0.00206489194246 |
| SCF: | 0.00150554903069 |
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 |
|---|---|---|---|
| -0.81462261 | 1.10496970 | -0.02998750 | 1.105377 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 177.13807819 | 12.91178946 | -2.86789622 | 171.09714772 | -3.13533052 | -348.23522591 |
Timing
| Factor | |
|---|---|
| Cpu | 17315.07085600 |
| System | 651.80268100 |
| Elapsed | 18373.65241194 |
Input file
Report data
This HTML file
