GENERAL INFO
| Title: | carfentrazone-ethyl_CONF167_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364561 |
| 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 | 1.795359 |
| Cl2 | C18 | 1.730133 |
| F3 | C20 | 1.326910 |
| F4 | C22 | 1.351286 |
| F5 | C22 | 1.349144 |
| O6 | C25 | 1.433258 |
| O6 | C24 | 1.322642 |
| O7 | C17 | 1.202386 |
| O8 | C24 | 1.198939 |
| N9 | C14 | 1.400592 |
| N9 | C17 | 1.370392 |
| N9 | N11 | 1.364829 |
| N10 | C19 | 1.382850 |
| N10 | C22 | 1.410532 |
| N10 | C17 | 1.396681 |
| N11 | C19 | 1.280967 |
| C12 | C13 | 1.500330 |
| C12 | C18 | 1.393223 |
| C12 | C15 | 1.388373 |
| C13 | H27 | 1.089730 |
| C13 | H28 | 1.092265 |
| C13 | C16 | 1.519398 |
| C14 | C20 | 1.386460 |
| C14 | C15 | 1.386079 |
| C15 | H29 | 1.081897 |
| C16 | H30 | 1.090404 |
| C16 | C24 | 1.519942 |
| C18 | C21 | 1.384655 |
| C19 | C23 | 1.480913 |
| C20 | C21 | 1.378711 |
| C21 | H31 | 1.080898 |
| C22 | H32 | 1.089400 |
| C23 | H33 | 1.089611 |
| C23 | H35 | 1.086931 |
| C23 | H34 | 1.089547 |
| C25 | C26 | 1.513026 |
| C25 | H36 | 1.089056 |
| C25 | H37 | 1.091361 |
| C26 | H40 | 1.088487 |
| C26 | H39 | 1.090394 |
| C26 | H38 | 1.089421 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09140843 | Eh |
| Nuclear Repulsion | 2692.47309232 | Eh |
| Electronic Energy | -4882.56450075 | Eh |
| One Electron Energy | -8367.16199073 | Eh |
| Two Electron Energy | 3484.59748998 | Eh |
| Potential Energy | -4374.06802865 | Eh |
| Kinetic Energy | 2183.97662022 | Eh |
| Virial Ratio | 2.00279984 | |
| Dispersion correction | -0.020434514 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.62852 | 22.13956 | -0.48895 |
| y | 27.38523 | -26.37865 | 1.00658 |
| z | 4.21968 | -4.61450 | -0.39482 |
| μ [Debye] | 3.01626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09140843 | Eh |
| Final Single Point Energy | -2190.11184294 | |
| Nuclear Repulsion | 2692.47309232 | Eh |
| Dispersion correction | -0.020434514 | Eh |
Report data
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