GENERAL INFO
| Title: | carfentrazone-ethyl_CONF102_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364580 |
| 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 | 1.778754 |
| Cl2 | C18 | 1.724393 |
| F3 | C20 | 1.327462 |
| F4 | C22 | 1.350249 |
| F5 | C22 | 1.349459 |
| O6 | C24 | 1.312360 |
| O6 | C25 | 1.434814 |
| O7 | C17 | 1.201648 |
| O8 | C24 | 1.202390 |
| N9 | C17 | 1.370650 |
| N9 | C14 | 1.401093 |
| N9 | N11 | 1.364867 |
| N10 | C19 | 1.381816 |
| N10 | C22 | 1.412175 |
| N10 | C17 | 1.397662 |
| N11 | C19 | 1.281602 |
| C12 | C15 | 1.390373 |
| C12 | C13 | 1.502681 |
| C12 | C18 | 1.394294 |
| C13 | C16 | 1.534945 |
| C13 | H27 | 1.092432 |
| C13 | H28 | 1.089157 |
| C14 | C20 | 1.386416 |
| C14 | C15 | 1.384670 |
| C15 | H29 | 1.083417 |
| C16 | C24 | 1.519969 |
| C16 | H30 | 1.090122 |
| C18 | C21 | 1.386762 |
| C19 | C23 | 1.480631 |
| C20 | C21 | 1.377790 |
| C21 | H31 | 1.080900 |
| C22 | H32 | 1.089539 |
| C23 | H34 | 1.089227 |
| C23 | H35 | 1.086721 |
| C23 | H33 | 1.089512 |
| C25 | C26 | 1.508580 |
| C25 | H36 | 1.092415 |
| C25 | H37 | 1.090813 |
| C26 | H38 | 1.089418 |
| C26 | H39 | 1.089393 |
| C26 | H40 | 1.089739 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08741346 | Eh |
| Nuclear Repulsion | 2855.65941433 | Eh |
| Electronic Energy | -5045.74682778 | Eh |
| One Electron Energy | -8693.34774584 | Eh |
| Two Electron Energy | 3647.60091806 | Eh |
| Potential Energy | -4374.07953110 | Eh |
| Kinetic Energy | 2183.99211764 | Eh |
| Virial Ratio | 2.00279090 | |
| Dispersion correction | -0.024324013 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.67377 | -0.14099 | 0.53278 |
| y | 21.91477 | -20.98301 | 0.93176 |
| z | 5.58375 | -5.40380 | 0.17994 |
| μ [Debye] | 2.76624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.08741346 | Eh |
| Final Single Point Energy | -2190.11173747 | |
| Nuclear Repulsion | 2855.65941433 | Eh |
| Dispersion correction | -0.024324013 | Eh |
Report data
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