GENERAL INFO
| Title: | SP_sm0-0beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337822 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | CH4NO |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.260870 |
| C1 | H7 | 1.092020 |
| C1 | H6 | 1.088662 |
| N2 | O3 | 1.588355 |
| O3 | H5 | 0.978321 |
| O3 | H4 | 0.978407 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -170.12238557670068 | Eh |
| Nuclear Repulsion | 75.51477692191760 | Eh |
| Electronic Energy | -245.63717747048534 | Eh |
| One Electron Energy | -373.94271470383245 | Eh |
| Two Electron Energy | 128.30553723334711 | Eh |
| Potential Energy | -339.52657639076040 | Eh |
| Kinetic Energy | 169.40419081405972 | Eh |
| Virial Ratio | 2.00423953362186 | |
| Dispersion correction | -0.000617016 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -170.12238558 | Eh |
| Final Single Point Energy | -170.12300259 | |
| Nuclear Repulsion | 75.51477692 | Eh |
| Dispersion correction | -0.000617016 | Eh |
Report data
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