GENERAL INFO
| Title: | SP_prod0-1beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337883 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C2H4N |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.144822 |
| C1 | C3 | 1.441456 |
| N2 | H7 | 1.009451 |
| C3 | H5 | 1.094747 |
| C3 | H4 | 1.094650 |
| C3 | H6 | 1.094700 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -133.07687406033361 | Eh |
| Nuclear Repulsion | 65.38286281506683 | Eh |
| Electronic Energy | -198.45972656473290 | Eh |
| One Electron Energy | -301.54943628810440 | Eh |
| Two Electron Energy | 103.08970972337150 | Eh |
| Potential Energy | -265.48082268269110 | Eh |
| Kinetic Energy | 132.40394862235749 | Eh |
| Virial Ratio | 2.00508236684010 | |
| Dispersion correction | -0.000518941 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -133.07687406 | Eh |
| Final Single Point Energy | -133.077393 | |
| Nuclear Repulsion | 65.38286282 | Eh |
| Dispersion correction | -0.000518941 | Eh |
Report data
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