GENERAL INFO
| Title: | SP_sm6-0beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337720 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C3H8NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.510082 |
| C1 | H9 | 1.090297 |
| C1 | N2 | 1.263970 |
| N2 | O3 | 1.604965 |
| O3 | H5 | 0.976923 |
| O3 | H4 | 0.976615 |
| C6 | H7 | 1.104270 |
| C6 | O14 | 1.388917 |
| C6 | H8 | 1.099297 |
| C10 | H13 | 1.095967 |
| C10 | H12 | 1.088350 |
| C10 | H11 | 1.096176 |
| C10 | O14 | 1.427120 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -323.98637114366051 | Eh |
| Nuclear Repulsion | 240.22289699528866 | Eh |
| Electronic Energy | -564.20924523177200 | Eh |
| One Electron Energy | -907.11690550166884 | Eh |
| Two Electron Energy | 342.90766026989678 | Eh |
| Potential Energy | -646.53641247791802 | Eh |
| Kinetic Energy | 322.55004133425757 | Eh |
| Virial Ratio | 2.00445304487782 | |
| Dispersion correction | -0.002576897 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -323.98637114 | Eh |
| Final Single Point Energy | -323.98894804 | |
| Nuclear Repulsion | 240.222897 | Eh |
| Dispersion correction | -0.002576897 | Eh |
Report data
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