GENERAL INFO
| Title: | /funcionais/lpno/intermediario_O opt_intermediario_O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101815 |
| Program: | Orca 3.0.1 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | C2H6OSe |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | C7 | 1.947134 |
| Se1 | O2 | 1.647915 |
| Se1 | C3 | 1.947063 |
| C3 | H6 | 1.088346 |
| C3 | H4 | 1.089350 |
| C3 | H5 | 1.087397 |
| C7 | H8 | 1.089347 |
| C7 | H9 | 1.088301 |
| C7 | H10 | 1.087402 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2553.95884685 | Eh |
| Nuclear Repulsion | 295.16433863 | Eh |
| Electronic Energy | -2849.12318548 | Eh |
| One Electron Energy | -4140.49875861 | Eh |
| Two Electron Energy | 1291.37557313 | Eh |
| Potential Energy | -5107.49068488 | Eh |
| Kinetic Energy | 2553.53183803 | Eh |
| Virial Ratio | 2.00016722 | |
| CCSD Energy | -2554.79039456 | Eh |
| T1 diagnostic | 0.016678630 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00118 | 0.00024 | 0.00142 |
| y | 7.38115 | -5.68990 | 1.69125 |
| z | 6.66115 | -6.99501 | -0.33386 |
| μ [Debye] | 4.38177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2553.95884685 | Eh |
| Final Single Point Energy | -2554.79039456 | Eh |
| Nuclear Repulsion | 295.16433863 | Eh |
| CCSD Energy | -2554.79039456 | Eh |
Report data
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