GENERAL INFO
| Title: | carfentrazone-ethyl_CONF148_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364568 |
| 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 | 1.796683 |
| Cl2 | C18 | 1.730134 |
| F3 | C20 | 1.327396 |
| F4 | C22 | 1.349389 |
| F5 | C22 | 1.350474 |
| O6 | C25 | 1.433175 |
| O6 | C24 | 1.322646 |
| O7 | C17 | 1.202357 |
| O8 | C24 | 1.198591 |
| N9 | N11 | 1.364443 |
| N9 | C14 | 1.399912 |
| N9 | C17 | 1.370002 |
| N10 | C19 | 1.382614 |
| N10 | C22 | 1.410083 |
| N10 | C17 | 1.396280 |
| N11 | C19 | 1.281123 |
| C12 | C13 | 1.500047 |
| C12 | C18 | 1.392994 |
| C12 | C15 | 1.388414 |
| C13 | H27 | 1.089751 |
| C13 | H28 | 1.092441 |
| C13 | C16 | 1.519323 |
| C14 | C15 | 1.385261 |
| C14 | C20 | 1.386175 |
| C15 | H29 | 1.081880 |
| C16 | H30 | 1.090239 |
| C16 | C24 | 1.519287 |
| C18 | C21 | 1.384909 |
| C19 | C23 | 1.480864 |
| C20 | C21 | 1.378664 |
| C21 | H31 | 1.080948 |
| C22 | H32 | 1.089653 |
| C23 | H33 | 1.089437 |
| C23 | H35 | 1.086663 |
| C23 | H34 | 1.089371 |
| C25 | C26 | 1.513361 |
| C25 | H37 | 1.091181 |
| C25 | H36 | 1.089001 |
| C26 | H38 | 1.088605 |
| C26 | H40 | 1.090384 |
| C26 | H39 | 1.089422 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09145409 | Eh |
| Nuclear Repulsion | 2698.80929296 | Eh |
| Electronic Energy | -4888.90074705 | Eh |
| One Electron Energy | -8379.82995594 | Eh |
| Two Electron Energy | 3490.92920889 | Eh |
| Potential Energy | -4374.07783522 | Eh |
| Kinetic Energy | 2183.98638113 | Eh |
| Virial Ratio | 2.00279538 | |
| Dispersion correction | -0.020473469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.82674 | 20.48595 | -0.34079 |
| y | 21.58227 | -21.12427 | 0.45800 |
| z | 15.45645 | -14.82416 | 0.63229 |
| μ [Debye] | 2.16529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09145409 | Eh |
| Final Single Point Energy | -2190.11192756 | |
| Nuclear Repulsion | 2698.80929296 | Eh |
| Dispersion correction | -0.020473469 | Eh |
Report data
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