GENERAL INFO
| Title: | SP_sm0-6bbeckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337809 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C3H10NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H17 | 1.087677 |
| C1 | N2 | 1.272633 |
| C1 | C9 | 1.502343 |
| N2 | O3 | 1.444271 |
| O3 | H4 | 1.046205 |
| O3 | H5 | 1.039306 |
| O6 | H7 | 0.963952 |
| O6 | H8 | 0.964063 |
| C9 | O12 | 1.421513 |
| C9 | H10 | 1.095866 |
| C9 | H11 | 1.100365 |
| O12 | C13 | 1.436647 |
| C13 | H15 | 1.088167 |
| C13 | H14 | 1.093882 |
| C13 | H16 | 1.092661 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -400.48898004490371 | Eh |
| Nuclear Repulsion | 334.39719185892181 | Eh |
| Electronic Energy | -734.88614077536704 | Eh |
| One Electron Energy | -1198.72651406640421 | Eh |
| Two Electron Energy | 463.84037329103717 | Eh |
| Potential Energy | -799.22853253092057 | Eh |
| Kinetic Energy | 398.73955248601686 | Eh |
| Virial Ratio | 2.00438739409717 | |
| Dispersion correction | -0.004182650 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -400.48898004 | Eh |
| Final Single Point Energy | -400.49316269 | |
| Nuclear Repulsion | 334.39719186 | Eh |
| Dispersion correction | -0.004182650 | Eh |
Report data
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