GENERAL INFO
| Title: | SP_ts4-0bbeckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337637 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C3H9FNO2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.189885 |
| C1 | C3 | 1.680928 |
| C1 | H6 | 1.084694 |
| C3 | H4 | 1.095861 |
| C3 | C13 | 1.530879 |
| C3 | H5 | 1.096036 |
| O7 | H8 | 0.980470 |
| O7 | H9 | 0.961989 |
| O10 | H12 | 0.961739 |
| O10 | H11 | 0.961770 |
| C13 | F16 | 1.370731 |
| C13 | H15 | 1.093358 |
| C13 | H14 | 1.093691 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -424.46296764047088 | Eh |
| Nuclear Repulsion | 290.36936803130828 | Eh |
| Electronic Energy | -714.83233094252193 | Eh |
| One Electron Energy | -1146.64183165766235 | Eh |
| Two Electron Energy | 431.80950071514042 | Eh |
| Potential Energy | -847.17018881312879 | Eh |
| Kinetic Energy | 422.70722117265785 | Eh |
| Virial Ratio | 2.00415357576088 | |
| Dispersion correction | -0.003494100 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -424.46296764 | Eh |
| Final Single Point Energy | -424.46646174 | |
| Nuclear Repulsion | 290.36936803 | Eh |
| Dispersion correction | -0.003494100 | Eh |
Report data
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