GENERAL INFO
| Title: | SP_ts3-0bbeckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337639 |
| 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 | H6 | 1.080698 |
| C1 | N2 | 1.183413 |
| C1 | C3 | 1.796257 |
| C3 | C13 | 1.467676 |
| C3 | H5 | 1.088993 |
| C3 | H4 | 1.093415 |
| O7 | H8 | 0.978820 |
| O7 | H9 | 0.961752 |
| O10 | H12 | 0.961510 |
| O10 | H11 | 0.961451 |
| C13 | H14 | 1.085547 |
| C13 | C15 | 1.338906 |
| C15 | H17 | 1.084877 |
| C15 | H16 | 1.087625 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -363.30482880905822 | Eh |
| Nuclear Repulsion | 272.18757795980787 | Eh |
| Electronic Energy | -635.49238400502657 | Eh |
| One Electron Energy | -1023.30284634150598 | Eh |
| Two Electron Energy | 387.81046233647942 | Eh |
| Potential Energy | -724.95873355918252 | Eh |
| Kinetic Energy | 361.65390475012424 | Eh |
| Virial Ratio | 2.00456492806313 | |
| Dispersion correction | -0.003719791 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -363.30482881 | Eh |
| Final Single Point Energy | -363.3085486 | |
| Nuclear Repulsion | 272.18757796 | Eh |
| Dispersion correction | -0.003719791 | Eh |
Report data
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