GENERAL INFO
| Title: | SP_prod6-0beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337834 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C3H6NO |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.138810 |
| C1 | H6 | 1.079825 |
| N2 | C3 | 1.460241 |
| C3 | H5 | 1.100113 |
| C3 | H4 | 1.100114 |
| C3 | O11 | 1.368478 |
| C7 | H9 | 1.087399 |
| C7 | H10 | 1.094963 |
| C7 | O11 | 1.436814 |
| C7 | H8 | 1.094962 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -247.58457673132463 | Eh |
| Nuclear Repulsion | 168.41331247013508 | Eh |
| Electronic Energy | -415.99785921168348 | Eh |
| One Electron Energy | -660.10053882188288 | Eh |
| Two Electron Energy | 244.10267961019940 | Eh |
| Potential Energy | -494.02318170544112 | Eh |
| Kinetic Energy | 246.43860497411649 | Eh |
| Virial Ratio | 2.00465013084021 | |
| Dispersion correction | -0.001725407 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -247.58457673 | Eh |
| Final Single Point Energy | -247.58630214 | |
| Nuclear Repulsion | 168.41331247 | Eh |
| Dispersion correction | -0.001725407 | Eh |
Report data
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