GENERAL INFO
| Title: | /funcionais/b2plyp/OH opt_OH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101829 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | HO |
| Calculation type: | Geometry optimization |
| Method: | DFT ( RI-B2PLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H2 | 0.966530 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -75.69029994 | Eh |
| Nuclear Repulsion | 4.38484205 | Eh |
| Electronic Energy | -80.07514199 | Eh |
| One Electron Energy | -116.40906882 | Eh |
| Two Electron Energy | 36.33392683 | Eh |
| Potential Energy | -151.08887093 | Eh |
| Kinetic Energy | 75.39857099 | Eh |
| Virial Ratio | 2.00386916 | |
| MP2 Energy | -75.78640577 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment MP2 RELAXED
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.85218 | -0.41316 | 0.43902 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 1.11591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -75.69029994 | Eh |
| Final Single Point Energy | -75.78640578 | Eh |
| Nuclear Repulsion | 4.38484205 | Eh |
| MP2 Energy | -75.78640577 | Eh |
Report data
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