GENERAL INFO
| Title: | _W10O32__4-_PBE0_Vacuum_TZP_TBA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327897 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | C64H144N4O32W10 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1124.906636 | eV |
| Kinetic Energy | 1775.493467 | eV |
| Coulomb (Steric+OrbInt) Energy | -727.111931 | eV |
| XC Energy | -1762.202704 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -1838.727803 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000610081594 |
| Orthogonalized Fragments: | 0.00590087536429 |
| SCF: | 0.01413708771832 |
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 |
|---|---|---|---|
| -1.18508551 | 0.43989460 | -4.82837303 | 4.848370 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 123.51414659 | 45.50305568 | -10.50309827 | 52.51327985 | 15.96176215 | -176.02742644 |
Timing
| Factor | |
|---|---|
| Cpu | 532664.68764400 |
| System | 9719.98632500 |
| Elapsed | 584929.43031502 |
Input file
Report data
This HTML file
