GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__13_BP86_no_TZP_Li |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312908 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li4O60Se2W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -611.748220 | eV |
| Kinetic Energy | 473.549535 | eV |
| Coulomb (Steric+OrbInt) Energy | 19.380988 | eV |
| XC Energy | -539.924245 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -658.741943 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000076304 |
| Orthogonalized Fragments: | 0.00253172300880 |
| SCF: | 0.00177048672825 |
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 |
|---|---|---|---|
| 0.87357701 | 1.13773555 | 0.47074241 | 1.231276 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 32.52176205 | -30.80212329 | -32.51492316 | 56.03455786 | 45.98540181 | -88.55631991 |
Timing
| Factor | |
|---|---|
| Cpu | 9017.33279100 |
| System | 525.69927500 |
| Elapsed | 9771.49846792 |
Input file
Report data
This HTML file
