GENERAL INFO
| Title: | carfentrazone-ethyl_CONF55_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364534 |
| 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 | 1.794109 |
| Cl2 | C18 | 1.727747 |
| F3 | C20 | 1.328306 |
| F4 | C22 | 1.348472 |
| F5 | C22 | 1.350163 |
| O6 | C25 | 1.437261 |
| O6 | C24 | 1.318454 |
| O7 | C17 | 1.205396 |
| O8 | C24 | 1.199636 |
| N9 | C17 | 1.368731 |
| N9 | C14 | 1.400727 |
| N9 | N11 | 1.364686 |
| N10 | C17 | 1.391757 |
| N10 | C22 | 1.410771 |
| N10 | C19 | 1.384468 |
| N11 | C19 | 1.280461 |
| C12 | C15 | 1.390800 |
| C12 | C18 | 1.393435 |
| C12 | C13 | 1.503880 |
| C13 | H28 | 1.089936 |
| C13 | C16 | 1.522434 |
| C13 | H27 | 1.088969 |
| C14 | C15 | 1.385239 |
| C14 | C20 | 1.387600 |
| C15 | H29 | 1.081738 |
| C16 | H30 | 1.089410 |
| C16 | C24 | 1.521903 |
| C18 | C21 | 1.386066 |
| C19 | C23 | 1.480399 |
| C20 | C21 | 1.377653 |
| C21 | H31 | 1.080965 |
| C22 | H32 | 1.089509 |
| C23 | H35 | 1.089359 |
| C23 | H33 | 1.086511 |
| C23 | H34 | 1.089521 |
| C25 | C26 | 1.508813 |
| C25 | H37 | 1.092087 |
| C25 | H36 | 1.090445 |
| C26 | H40 | 1.089348 |
| C26 | H39 | 1.089614 |
| C26 | H38 | 1.089769 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09299499 | Eh |
| Nuclear Repulsion | 2784.03749579 | Eh |
| Electronic Energy | -4974.13049078 | Eh |
| One Electron Energy | -8550.19067374 | Eh |
| Two Electron Energy | 3576.06018296 | Eh |
| Potential Energy | -4374.07630503 | Eh |
| Kinetic Energy | 2183.98331004 | Eh |
| Virial Ratio | 2.00279750 | |
| Dispersion correction | -0.021841601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.69646 | -2.55507 | 1.14139 |
| y | 13.30880 | -13.64684 | -0.33804 |
| z | 3.16489 | -2.70399 | 0.46090 |
| μ [Debye] | 3.24461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09299499 | Eh |
| Final Single Point Energy | -2190.11483659 | |
| Nuclear Repulsion | 2784.03749579 | Eh |
| Dispersion correction | -0.021841601 | Eh |
Report data
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