GENERAL INFO
| Title: | SP_prod5-0beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337844 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C3H3F3N |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.139353 |
| C1 | H6 | 1.081131 |
| N2 | C3 | 1.431317 |
| C3 | H5 | 1.092867 |
| C3 | H4 | 1.092873 |
| C3 | C7 | 1.543548 |
| C7 | F10 | 1.333550 |
| C7 | F8 | 1.323204 |
| C7 | F9 | 1.333555 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -470.15328725244683 | Eh |
| Nuclear Repulsion | 319.59556817224802 | Eh |
| Electronic Energy | -789.74885824236253 | Eh |
| One Electron Energy | -1270.96445692443649 | Eh |
| Two Electron Energy | 481.21559868207390 | Eh |
| Potential Energy | -938.56480105406354 | Eh |
| Kinetic Energy | 468.41151380161671 | Eh |
| Virial Ratio | 2.00371846848233 | |
| Dispersion correction | -0.002226588 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -470.15328725 | Eh |
| Final Single Point Energy | -470.15551384 | |
| Nuclear Repulsion | 319.59556817 | Eh |
| Dispersion correction | -0.002226588 | Eh |
Report data
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