GENERAL INFO
| Title: | SP_ts1-2beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337672 |
| 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 | 1.482838 |
| C1 | C3 | 1.653564 |
| C1 | N2 | 1.202266 |
| C3 | H6 | 1.092380 |
| C3 | H4 | 1.090782 |
| C3 | H5 | 1.090609 |
| O7 | H9 | 0.963544 |
| O7 | H8 | 0.963500 |
| C10 | H12 | 1.093590 |
| C10 | C13 | 1.532655 |
| C10 | H11 | 1.095537 |
| C13 | H16 | 1.092009 |
| C13 | H15 | 1.091139 |
| C13 | H14 | 1.092518 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -288.10311824575427 | Eh |
| Nuclear Repulsion | 237.75087491087191 | Eh |
| Electronic Energy | -525.85403692698401 | Eh |
| One Electron Energy | -851.04183448329184 | Eh |
| Two Electron Energy | 325.18779755630783 | Eh |
| Potential Energy | -574.80380137414954 | Eh |
| Kinetic Energy | 286.70068312839527 | Eh |
| Virial Ratio | 2.00489163507410 | |
| Dispersion correction | -0.004043683 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -288.10311825 | Eh |
| Final Single Point Energy | -288.10716193 | |
| Nuclear Repulsion | 237.75087491 | Eh |
| Dispersion correction | -0.004043683 | Eh |
Report data
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