GENERAL INFO
| Title: | alpha-_SiW12O40__4-_BP86_no_TZP_Li |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312980 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li4O40SiW12 |
| 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 | -430.151521 | eV |
| Kinetic Energy | 333.187141 | eV |
| Coulomb (Steric+OrbInt) Energy | 17.737503 | eV |
| XC Energy | -375.873787 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -455.100665 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050709 |
| Orthogonalized Fragments: | 0.00196018971353 |
| SCF: | 0.00144892866577 |
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 |
|---|---|---|---|
| -0.00256583 | 0.04244976 | -0.01180021 | 0.044059 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 19.13626699 | -0.27565732 | 0.68153414 | 19.69385679 | 0.06014584 | -38.83012377 |
Timing
| Factor | |
|---|---|
| Cpu | 3651.43725400 |
| System | 128.59280900 |
| Elapsed | 3916.92339683 |
Input file
Report data
This HTML file
