GENERAL INFO
| Title: | /funcionais/b2plyp/intermediario_OH opt_intermediario_OH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101828 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | C2H7OSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( RI-B2PLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | O2 | 1.764993 |
| Se1 | C7 | 1.930917 |
| Se1 | C3 | 1.930918 |
| O2 | H11 | 0.970527 |
| C3 | H6 | 1.085934 |
| C3 | H4 | 1.088093 |
| C3 | H5 | 1.085576 |
| C7 | H9 | 1.085935 |
| C7 | H8 | 1.088094 |
| C7 | H10 | 1.085576 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2556.23659599 | Eh |
| Nuclear Repulsion | 310.01570338 | Eh |
| Electronic Energy | -2866.25229937 | Eh |
| One Electron Energy | -4156.39055782 | Eh |
| Two Electron Energy | 1290.13825845 | Eh |
| Potential Energy | -5109.37415543 | Eh |
| Kinetic Energy | 2553.13755944 | Eh |
| Virial Ratio | 2.00121381 | |
| MP2 Energy | -2556.48831508 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment MP2 RELAXED
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00077 | -0.00055 | 0.00022 |
| y | 4.10625 | -3.64933 | 0.45692 |
| z | 7.26827 | -7.28401 | -0.01574 |
| μ [Debye] | 1.16210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2556.23659599 | Eh |
| Final Single Point Energy | -2556.48833185 | Eh |
| Nuclear Repulsion | 310.01570338 | Eh |
| MP2 Energy | -2556.48831508 | Eh |
Report data
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