GENERAL INFO
| Title: | SP_ts0-3bbeckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337691 |
| 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 | N2 | 1.201225 |
| C1 | C9 | 1.478850 |
| C1 | H17 | 1.215995 |
| O3 | H4 | 0.985567 |
| O3 | H5 | 0.963357 |
| O6 | H8 | 0.961964 |
| O6 | H7 | 0.961782 |
| C9 | H11 | 1.098047 |
| C9 | H10 | 1.094289 |
| C9 | C12 | 1.513338 |
| C12 | C13 | 1.329467 |
| C12 | H14 | 1.086415 |
| C13 | H15 | 1.084465 |
| C13 | H16 | 1.086857 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -363.30915861672747 | Eh |
| Nuclear Repulsion | 278.68357605511255 | Eh |
| Electronic Energy | -641.99272169489245 | Eh |
| One Electron Energy | -1035.95794145054492 | Eh |
| Two Electron Energy | 393.96521975565241 | Eh |
| Potential Energy | -724.96194952569192 | Eh |
| Kinetic Energy | 361.65279090896445 | Eh |
| Virial Ratio | 2.00457999426356 | |
| Dispersion correction | -0.003989494 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -363.30915862 | Eh |
| Final Single Point Energy | -363.31314811 | |
| Nuclear Repulsion | 278.68357606 | Eh |
| Dispersion correction | -0.003989494 | Eh |
Report data
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