GENERAL INFO
| Title: | _Mo18O54(SO3)2__4-_B3LYP_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312843 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Mo18O60S2 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -538.469934 | eV |
| Kinetic Energy | -302.709697 | eV |
| Coulomb (Steric+OrbInt) Energy | 716.705916 | eV |
| XC Energy | -647.708854 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -772.182570 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000055415 |
| Orthogonalized Fragments: | 0.00302794352044 |
| SCF: | 0.00167074753623 |
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 |
|---|---|---|---|
| 0.01693591 | 0.00000070 | -0.00000099 | 0.000001 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 50.20594792 | 0.00000496 | 0.00002128 | 50.54701001 | 0.00000178 | -100.75295793 |
Timing
| Factor | |
|---|---|
| Cpu | 49517.76930600 |
| System | 840.36316200 |
| Elapsed | 50802.79391694 |
Input file
Report data
This HTML file
