GENERAL INFO
| Title: | carfentrazone-ethyl_CONF136_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364571 |
| 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 | 1.797326 |
| Cl2 | C18 | 1.729137 |
| F3 | C20 | 1.327404 |
| F4 | C22 | 1.350864 |
| F5 | C22 | 1.349701 |
| O6 | C24 | 1.321618 |
| O6 | C25 | 1.433599 |
| O7 | C17 | 1.202627 |
| O8 | C24 | 1.199636 |
| N9 | C14 | 1.400724 |
| N9 | N11 | 1.364734 |
| N9 | C17 | 1.369941 |
| N10 | C19 | 1.382891 |
| N10 | C22 | 1.410725 |
| N10 | C17 | 1.396271 |
| N11 | C19 | 1.280994 |
| C12 | C13 | 1.504297 |
| C12 | C18 | 1.394222 |
| C12 | C15 | 1.389345 |
| C13 | C16 | 1.519940 |
| C13 | H28 | 1.089599 |
| C13 | H27 | 1.090192 |
| C14 | C20 | 1.386544 |
| C14 | C15 | 1.385892 |
| C15 | H29 | 1.081707 |
| C16 | C24 | 1.518698 |
| C16 | H30 | 1.088992 |
| C18 | C21 | 1.384759 |
| C19 | C23 | 1.480291 |
| C20 | C21 | 1.378967 |
| C21 | H31 | 1.080870 |
| C22 | H32 | 1.089638 |
| C23 | H35 | 1.089341 |
| C23 | H33 | 1.086504 |
| C23 | H34 | 1.089334 |
| C25 | H37 | 1.091131 |
| C25 | H36 | 1.088845 |
| C25 | C26 | 1.513460 |
| C26 | H39 | 1.089474 |
| C26 | H38 | 1.088460 |
| C26 | H40 | 1.090430 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09287314 | Eh |
| Nuclear Repulsion | 2751.02551876 | Eh |
| Electronic Energy | -4941.11839190 | Eh |
| One Electron Energy | -8484.13872597 | Eh |
| Two Electron Energy | 3543.02033406 | Eh |
| Potential Energy | -4374.06855393 | Eh |
| Kinetic Energy | 2183.97568078 | Eh |
| Virial Ratio | 2.00280094 | |
| Dispersion correction | -0.021032831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.03350 | 4.43503 | 0.40153 |
| y | 20.79564 | -20.43187 | 0.36377 |
| z | -4.06196 | 3.88822 | -0.17374 |
| μ [Debye] | 1.44624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09287314 | Eh |
| Final Single Point Energy | -2190.11390597 | |
| Nuclear Repulsion | 2751.02551876 | Eh |
| Dispersion correction | -0.021032831 | Eh |
Report data
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