GENERAL INFO
| Title: | /funcionais/lpno/intermediario_OH opt_intermediario_OH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101820 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | C2H7OSe |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | O2 | 1.769471 |
| Se1 | C7 | 1.939444 |
| Se1 | C3 | 1.939451 |
| O2 | H11 | 0.970114 |
| C3 | H6 | 1.086733 |
| C3 | H4 | 1.088426 |
| C3 | H5 | 1.086310 |
| C7 | H9 | 1.086733 |
| C7 | H8 | 1.088427 |
| C7 | H10 | 1.086311 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2554.35435080 | Eh |
| Nuclear Repulsion | 310.01570338 | Eh |
| Electronic Energy | -2864.37005418 | Eh |
| One Electron Energy | -4156.56290840 | Eh |
| Two Electron Energy | 1292.19285422 | Eh |
| Potential Energy | -5108.35920635 | Eh |
| Kinetic Energy | 2554.00485555 | Eh |
| Virial Ratio | 2.00013684 | |
| CCSD Energy | -2555.16126403 | Eh |
| T1 diagnostic | 0.012634166 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2554.3543508 | Eh |
| Final Single Point Energy | -2555.16126403 | Eh |
| Nuclear Repulsion | 310.01570338 | Eh |
| CCSD Energy | -2555.16126403 | Eh |
Report data
This HTML file
