GENERAL INFO
| Title: | SP_sm0-2bbeckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337817 |
| 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 | N2 | 1.273101 |
| C1 | C9 | 1.490167 |
| C1 | H16 | 1.093671 |
| N2 | O3 | 1.528754 |
| O3 | H4 | 1.062150 |
| O3 | H5 | 0.972880 |
| O6 | H7 | 0.963988 |
| O6 | H8 | 0.963600 |
| C9 | H10 | 1.097172 |
| C9 | C12 | 1.538328 |
| C9 | H11 | 1.090151 |
| C12 | H15 | 1.092516 |
| C12 | H14 | 1.091182 |
| C12 | H13 | 1.093029 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -325.26355437456107 | Eh |
| Nuclear Repulsion | 248.45215016491727 | Eh |
| Electronic Energy | -573.71568363219330 | Eh |
| One Electron Energy | -925.14905533768479 | Eh |
| Two Electron Energy | 351.43337170549148 | Eh |
| Potential Energy | -649.03737422530776 | Eh |
| Kinetic Energy | 323.77381985074669 | Eh |
| Virial Ratio | 2.00460115806924 | |
| Dispersion correction | -0.003717981 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -325.26355437 | Eh |
| Final Single Point Energy | -325.26727236 | |
| Nuclear Repulsion | 248.45215016 | Eh |
| Dispersion correction | -0.003717981 | Eh |
Report data
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