GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__14_BP86_no_TZP_TMA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312907 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | C16H48N4O60Se2W18 |
| 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 | -812.199440 | eV |
| Kinetic Energy | 778.693518 | eV |
| Coulomb (Steric+OrbInt) Energy | -127.487826 | eV |
| XC Energy | -833.557390 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -994.551138 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000078989 |
| Orthogonalized Fragments: | 0.00294350257387 |
| SCF: | 0.00461997221091 |
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 |
|---|---|---|---|
| 0.16411853 | -1.57715410 | -1.31360118 | 2.052550 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 139.25598514 | -63.86213877 | -1.70746927 | 182.46836677 | 20.36633816 | -321.72435191 |
Timing
| Factor | |
|---|---|
| Cpu | 5438.09253000 |
| System | 305.24241000 |
| Elapsed | 5872.73647499 |
Input file
Report data
This HTML file
