GENERAL INFO
| Title: | SP_sm3-0bbeckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337763 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C4H10NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H9 | 1.090760 |
| C1 | N2 | 1.273362 |
| C1 | C6 | 1.497137 |
| N2 | O3 | 1.521197 |
| O3 | H4 | 1.064367 |
| O3 | H5 | 0.973248 |
| C6 | C13 | 1.514509 |
| C6 | H8 | 1.093407 |
| C6 | H7 | 1.095709 |
| O10 | H11 | 0.963980 |
| O10 | H12 | 0.963813 |
| C13 | H14 | 1.087733 |
| C13 | C15 | 1.330666 |
| C15 | H17 | 1.084626 |
| C15 | H16 | 1.087196 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -363.34283686169715 | Eh |
| Nuclear Repulsion | 291.69126469080220 | Eh |
| Electronic Energy | -655.03407174704967 | Eh |
| One Electron Energy | -1061.71687887873486 | Eh |
| Two Electron Energy | 406.68280713168514 | Eh |
| Potential Energy | -725.01725602975080 | Eh |
| Kinetic Energy | 361.67441916805365 | Eh |
| Virial Ratio | 2.00461303759741 | |
| Dispersion correction | -0.003812930 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -363.34283686 | Eh |
| Final Single Point Energy | -363.34664979 | |
| Nuclear Repulsion | 291.69126469 | Eh |
| Dispersion correction | -0.003812930 | Eh |
Report data
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