GENERAL INFO
| Title: | /Gas-phase/B3LYP CO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477111 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | CO |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.136493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -113.31006022 | Eh |
| Nuclear Repulsion | 22.34989824 | Eh |
| Electronic Energy | -135.65995846 | Eh |
| One Electron Energy | -198.06724369 | Eh |
| Two Electron Energy | 62.40728523 | Eh |
| Potential Energy | -226.15663790 | Eh |
| Kinetic Energy | 112.84657768 | Eh |
| Virial Ratio | 2.00410719 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00170 | -0.00454 | -0.00625 |
| y | -0.00619 | -0.01651 | -0.02270 |
| z | 0.00327 | 0.00873 | 0.01201 |
| μ [Debye] | 0.06719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -113.31006022 | Eh |
| Dispersion correction | -0.00072773 | Eh |
| Final Single Point Energy | -113.31078795 | Eh |
| Nuclear Repulsion | 22.34989824 | Eh |
Report data
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