GENERAL INFO
| Title: | SP_ts0-6bbeckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337685 |
| 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 | 1.225294 |
| C1 | N2 | 1.195519 |
| C1 | C9 | 1.491285 |
| N2 | H17 | 1.375391 |
| O3 | H4 | 0.984833 |
| O3 | H5 | 0.963247 |
| O6 | H8 | 0.961969 |
| O6 | H7 | 0.961832 |
| C9 | H11 | 1.102396 |
| C9 | H10 | 1.102434 |
| C9 | O12 | 1.383059 |
| O12 | C13 | 1.431261 |
| C13 | H14 | 1.095449 |
| C13 | H15 | 1.087876 |
| C13 | H16 | 1.095530 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -400.43384050653117 | Eh |
| Nuclear Repulsion | 299.24114822411360 | Eh |
| Electronic Energy | -699.67500944239237 | Eh |
| One Electron Energy | -1129.13378408621861 | Eh |
| Two Electron Energy | 429.45877464382630 | Eh |
| Potential Energy | -799.13491431996522 | Eh |
| Kinetic Energy | 398.70107381343399 | Eh |
| Virial Ratio | 2.00434602966208 | |
| Dispersion correction | -0.003790278 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -400.43384051 | Eh |
| Final Single Point Energy | -400.43763078 | |
| Nuclear Repulsion | 299.24114822 | Eh |
| Dispersion correction | -0.003790278 | Eh |
Report data
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