GENERAL INFO
| Title: | /No_Solvent/Reactants/O2 O2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6034 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | O 2 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -9.7279 | eV |
| Kinetic Energy | 9.3105 | eV |
| Coulomb (Steric+OrbInt) Energy | -0.0555 | eV |
| XC Energy | -9.4248 | eV |
| Dispersion Energy | -0.0000 | eV |
| Total Bonding Energy | -9.8977 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000752 |
| Orthogonalized Fragments: | 0.00000025213548 |
| SCF: | 0.00000012091199 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.06974955 | 0.00000000 | 0.00000000 | 0.06974955 | 0.00000000 | -0.13949910 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.00468 |
Report data
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