GENERAL INFO
| Title: | SP_sm1-2beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337796 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C4H10NO |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C10 | 1.501493 |
| C1 | N2 | 1.271864 |
| C1 | C6 | 1.511003 |
| N2 | O3 | 1.648038 |
| O3 | H4 | 0.974290 |
| O3 | H5 | 0.974223 |
| C6 | H8 | 1.093064 |
| C6 | H7 | 1.093391 |
| C6 | H9 | 1.090229 |
| C10 | H12 | 1.089546 |
| C10 | C13 | 1.534259 |
| C10 | H11 | 1.097877 |
| C13 | H14 | 1.091822 |
| C13 | H16 | 1.092846 |
| C13 | H15 | 1.091362 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -288.11261531511144 | Eh |
| Nuclear Repulsion | 248.56254276178223 | Eh |
| Electronic Energy | -536.67511971484669 | Eh |
| One Electron Energy | -872.45466841267239 | Eh |
| Two Electron Energy | 335.77954869782565 | Eh |
| Potential Energy | -574.81195583661440 | Eh |
| Kinetic Energy | 286.69934052150296 | Eh |
| Virial Ratio | 2.00492946649629 | |
| Dispersion correction | -0.004021723 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -288.11261532 | Eh |
| Final Single Point Energy | -288.11663704 | |
| Nuclear Repulsion | 248.56254276 | Eh |
| Dispersion correction | -0.004021723 | Eh |
Report data
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