GENERAL INFO
| Title: | SP_prod4-0beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337854 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C3H5FN |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.140248 |
| C1 | H6 | 1.080073 |
| N2 | C3 | 1.435805 |
| C3 | H5 | 1.093259 |
| C3 | H4 | 1.093261 |
| C3 | C7 | 1.542121 |
| C7 | H8 | 1.093237 |
| C7 | F10 | 1.368119 |
| C7 | H9 | 1.093238 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -271.62105748441121 | Eh |
| Nuclear Repulsion | 162.87664140236006 | Eh |
| Electronic Energy | -434.49770491583570 | Eh |
| One Electron Energy | -684.31068061552980 | Eh |
| Two Electron Energy | 249.81297569969414 | Eh |
| Potential Energy | -542.07194959897447 | Eh |
| Kinetic Energy | 270.45089211456320 | Eh |
| Virial Ratio | 2.00432672031768 | |
| Dispersion correction | -0.001728900 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -271.62105748 | Eh |
| Final Single Point Energy | -271.62278638 | |
| Nuclear Repulsion | 162.8766414 | Eh |
| Dispersion correction | -0.001728900 | Eh |
Report data
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