GENERAL INFO
| Title: | OH_radical |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193876 |
| Program: | Orca 4.0.1 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | HO |
| Calculation type: | Geometry optimization |
| Method: | RI-MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H2 | 0.971740 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -75.50913536 | Eh |
| Nuclear Repulsion | 4.38546650 | Eh |
| Electronic Energy | -79.89460186 | Eh |
| One Electron Energy | -112.82698194 | Eh |
| Two Electron Energy | 32.93238008 | Eh |
| Potential Energy | -151.10443747 | Eh |
| Kinetic Energy | 75.59530210 | Eh |
| Virial Ratio | 1.99886016 | |
| MP2 Energy | -75.70497385 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | -0.00000 | -0.00000 |
| y | 0.00000 | 0.00000 | 0.00000 |
| z | 0.85678 | -0.14781 | 0.70897 |
| μ [Debye] | 1.80206 |
Final results
| Total Energy | -75.50913536 | Eh |
| Nuclear Repulsion | 4.3854665 | Eh |
| <S^2> | 0.756 | (expected value: 0.75) |
| MP2 Energy | -75.70497385 | Eh |
Report data
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