GENERAL INFO
| Title: | _Mo18O54(SO3)2__4-_BP86_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312844 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Mo18O60S2 |
| 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 | -504.210387 | eV |
| Kinetic Energy | -354.601885 | eV |
| Coulomb (Steric+OrbInt) Energy | 676.606346 | eV |
| XC Energy | -435.841604 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -618.047530 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000058142 |
| Orthogonalized Fragments: | 0.00264289380826 |
| SCF: | 0.00148920499878 |
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 |
|---|---|---|---|
| 0.02177099 | 0.00000048 | 0.00000041 | 0.000001 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 49.81394979 | 0.00000212 | 0.00001064 | 50.96697367 | 0.00000334 | -100.78092346 |
Timing
| Factor | |
|---|---|
| Cpu | 2495.77527700 |
| System | 51.53101500 |
| Elapsed | 2613.55042481 |
Input file
Report data
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