GENERAL INFO
| Title: | _W18O54(SO3)2__4-_BP86_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312835 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O60S2W18 |
| 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 | -599.823514 | eV |
| Kinetic Energy | 483.580611 | eV |
| Coulomb (Steric+OrbInt) Energy | 15.432203 | eV |
| XC Energy | -554.606008 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -655.416708 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000076287 |
| Orthogonalized Fragments: | 0.00251084780103 |
| SCF: | 0.00187765019939 |
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 |
|---|---|---|---|
| -0.02225982 | 0.00000060 | -0.00000018 | 0.000001 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 48.95500508 | 0.00001342 | 0.00002158 | 48.98688238 | -0.00000438 | -97.94188746 |
Timing
| Factor | |
|---|---|
| Cpu | 3023.38151000 |
| System | 77.24596300 |
| Elapsed | 3190.46651697 |
Input file
Report data
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