GENERAL INFO
| Title: | /funcionais/lpno/sp_lpno_geomb3lyp/OH_SH opt_se-met_OH-SH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101805 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | C2H8OSeS |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | C6 | 1.953267 |
| Se1 | O12 | 1.982062 |
| Se1 | C2 | 1.953276 |
| Se1 | S10 | 2.494674 |
| C2 | H3 | 1.083865 |
| C2 | H5 | 1.083549 |
| C2 | H4 | 1.085523 |
| C6 | H9 | 1.083867 |
| C6 | H8 | 1.085522 |
| C6 | H7 | 1.083546 |
| S10 | H11 | 1.343904 |
| O12 | H13 | 0.962887 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2952.68063518 | Eh |
| Nuclear Repulsion | 496.16135800 | Eh |
| Electronic Energy | -3448.84199318 | Eh |
| One Electron Energy | -5092.71899700 | Eh |
| Two Electron Energy | 1643.87700382 | Eh |
| Potential Energy | -5904.93066377 | Eh |
| Kinetic Energy | 2952.25002858 | Eh |
| Virial Ratio | 2.00014586 | |
| CCSD Energy | -2953.73331039 | Eh |
| T1 diagnostic | 0.013773954 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.36353 | 1.03656 | 0.67303 |
| y | -0.00128 | 0.00128 | 0.00000 |
| z | 7.06983 | -7.03878 | 0.03105 |
| μ [Debye] | 1.71253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2952.68063518 | Eh |
| Final Single Point Energy | -2953.73331039 | Eh |
| Nuclear Repulsion | 496.161358 | Eh |
| CCSD Energy | -2953.73331039 | Eh |
Report data
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