GENERAL INFO
| Title: | SP_sm4-1beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337756 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C4H9FNO |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C9 | 1.492538 |
| C1 | N2 | 1.272929 |
| C1 | C6 | 1.514370 |
| N2 | O3 | 1.635304 |
| O3 | H4 | 0.974993 |
| O3 | H5 | 0.975131 |
| C6 | H8 | 1.092694 |
| C6 | C13 | 1.534095 |
| C6 | H7 | 1.096075 |
| C9 | H12 | 1.088385 |
| C9 | H11 | 1.096365 |
| C9 | H10 | 1.091316 |
| C13 | H15 | 1.094461 |
| C13 | H14 | 1.094234 |
| C13 | F16 | 1.375434 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -387.35736621194229 | Eh |
| Nuclear Repulsion | 312.99573499128644 | Eh |
| Electronic Energy | -700.35308923260891 | Eh |
| One Electron Energy | -1138.68535821485239 | Eh |
| Two Electron Energy | 438.33226898224353 | Eh |
| Potential Energy | -773.02440811510530 | Eh |
| Kinetic Energy | 385.66704190316301 | Eh |
| Virial Ratio | 2.00438285911194 | |
| Dispersion correction | -0.004369668 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -387.35736621 | Eh |
| Final Single Point Energy | -387.36173588 | |
| Nuclear Repulsion | 312.99573499 | Eh |
| Dispersion correction | -0.004369668 | Eh |
Report data
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