GENERAL INFO
| Title: | SP_sm2-0bbeckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337783 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C3H10NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H9 | 1.091404 |
| C1 | C6 | 1.492336 |
| C1 | N2 | 1.273383 |
| N2 | O3 | 1.522273 |
| O3 | H4 | 1.064533 |
| O3 | H5 | 0.973118 |
| C6 | H8 | 1.092539 |
| C6 | C13 | 1.536447 |
| C6 | H7 | 1.096698 |
| O10 | H11 | 0.963892 |
| O10 | H12 | 0.963700 |
| C13 | H15 | 1.093538 |
| C13 | H14 | 1.091395 |
| C13 | H16 | 1.092649 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -325.26598201714313 | Eh |
| Nuclear Repulsion | 244.03885396231814 | Eh |
| Electronic Energy | -569.30487707842190 | Eh |
| One Electron Energy | -916.43585198052597 | Eh |
| Two Electron Energy | 347.13097490210401 | Eh |
| Potential Energy | -649.04097238022928 | Eh |
| Kinetic Energy | 323.77499036308609 | Eh |
| Virial Ratio | 2.00460502416319 | |
| Dispersion correction | -0.003317568 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -325.26598202 | Eh |
| Final Single Point Energy | -325.26929959 | |
| Nuclear Repulsion | 244.03885396 | Eh |
| Dispersion correction | -0.003317568 | Eh |
Report data
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