GENERAL INFO
| Title: | carfentrazone-ethyl_CONF203_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364551 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.793354 |
| Cl2 | C18 | 1.726597 |
| F3 | C20 | 1.327141 |
| F4 | C22 | 1.351277 |
| F5 | C22 | 1.348922 |
| O6 | C25 | 1.433305 |
| O6 | C24 | 1.326792 |
| O7 | C17 | 1.202553 |
| O8 | C24 | 1.197116 |
| N9 | C14 | 1.401310 |
| N9 | N11 | 1.365251 |
| N9 | C17 | 1.369496 |
| N10 | C22 | 1.411139 |
| N10 | C17 | 1.397327 |
| N10 | C19 | 1.382930 |
| N11 | C19 | 1.281165 |
| C12 | C18 | 1.394186 |
| C12 | C15 | 1.388080 |
| C12 | C13 | 1.503358 |
| C13 | H28 | 1.089662 |
| C13 | H27 | 1.090922 |
| C13 | C16 | 1.526820 |
| C14 | C20 | 1.385867 |
| C14 | C15 | 1.385204 |
| C15 | H29 | 1.081565 |
| C16 | C24 | 1.517808 |
| C16 | H30 | 1.088087 |
| C18 | C21 | 1.384908 |
| C19 | C23 | 1.480443 |
| C20 | C21 | 1.379616 |
| C21 | H31 | 1.080912 |
| C22 | H32 | 1.089667 |
| C23 | H34 | 1.086627 |
| C23 | H33 | 1.089313 |
| C23 | H35 | 1.089394 |
| C25 | C26 | 1.513786 |
| C25 | H37 | 1.090746 |
| C25 | H36 | 1.089213 |
| C26 | H38 | 1.090525 |
| C26 | H40 | 1.090223 |
| C26 | H39 | 1.088612 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08967576 | Eh |
| Nuclear Repulsion | 2822.05800454 | Eh |
| Electronic Energy | -5012.14768029 | Eh |
| One Electron Energy | -8625.68556459 | Eh |
| Two Electron Energy | 3613.53788429 | Eh |
| Potential Energy | -4374.06242649 | Eh |
| Kinetic Energy | 2183.97275073 | Eh |
| Virial Ratio | 2.00280082 | |
| Dispersion correction | -0.024271362 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.05406 | -3.91917 | 1.13490 |
| y | 15.01439 | -14.79571 | 0.21868 |
| z | -7.03373 | 5.78514 | -1.24859 |
| μ [Debye] | 4.32463 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.08967576 | Eh |
| Final Single Point Energy | -2190.11394712 | |
| Nuclear Repulsion | 2822.05800454 | Eh |
| Dispersion correction | -0.024271362 | Eh |
Report data
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