GENERAL INFO
| Title: | WD-PO4-B3LYP-D-OPT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311812 |
| Program: | AMS 2020.102 |
| Author: | Malcolm, Daniel |
| Formula: | O62P2W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(3H) |
MOLECULAR INFO
| Charge: | -10 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -654.144086 | eV |
| Kinetic Energy | 754.775159 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.180205 | eV |
| XC Energy | -833.406638 | eV |
| Dispersion Energy | -19.927752 | eV |
| Total Bonding Energy | -796.883523 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000093150 |
| Orthogonalized Fragments: | 0.00269076289991 |
| SCF: | 0.00199741939507 |
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 |
|---|---|---|---|
| 0.00000042 | -0.00000000 | -0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 155.21045815 | -0.00000000 | 0.00000000 | 155.21045815 | 0.00000000 | -310.42091629 |
Input file
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