GENERAL INFO
| Title: | _W18O54(SO3)2__4-_B3LYP_no_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312833 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O60S2W18 |
| 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 | -623.262280 | eV |
| Kinetic Energy | 597.311380 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.389631 | eV |
| XC Energy | -741.628070 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -797.968601 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000071873 |
| Orthogonalized Fragments: | 0.00258180676417 |
| SCF: | 0.00198547079757 |
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 |
|---|---|---|---|
| -0.01450955 | 0.00000038 | -0.00000245 | 0.000002 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 49.42706071 | -0.00000034 | 0.00002628 | 49.38471643 | -0.00000743 | -98.81177715 |
Timing
| Factor | |
|---|---|
| Cpu | 175146.03127300 |
| System | 2522.21286000 |
| Elapsed | 218447.99950194 |
Input file
Report data
This HTML file
