GENERAL INFO
| Title: | /Gas-phase/CCSDT-F12 CO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477120 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | CO |
| Calculation type: | Geometry optimization |
| Method: | CCSD(T)-F12 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.136493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -112.78029114 | Eh |
| Nuclear Repulsion | 22.34989824 | Eh |
| Electronic Energy | -135.13018937 | Eh |
| One Electron Energy | -197.88934073 | Eh |
| Two Electron Energy | 62.75915135 | Eh |
| Potential Energy | -225.32552207 | Eh |
| Kinetic Energy | 112.54523093 | Eh |
| Virial Ratio | 2.00208858 | |
| T1 diagnostic | 0.018679269 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00170 | -0.02178 | -0.02348 |
| y | -0.00619 | -0.07913 | -0.08533 |
| z | 0.00327 | 0.04184 | 0.04512 |
| μ [Debye] | 0.25249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -112.78029114 | Eh |
| Final Single Point Energy | -113.19157111 | Eh |
| Nuclear Repulsion | 22.34989824 | Eh |
Report data
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