GENERAL INFO
| Title: | carfentrazone-ethyl_CONF240_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364543 |
| 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 | 1.797153 |
| Cl2 | C18 | 1.728694 |
| F3 | C20 | 1.327267 |
| F4 | C22 | 1.349083 |
| F5 | C22 | 1.350806 |
| O6 | C24 | 1.321252 |
| O6 | C25 | 1.433807 |
| O7 | C17 | 1.202305 |
| O8 | C24 | 1.199317 |
| N9 | C17 | 1.370437 |
| N9 | C14 | 1.400809 |
| N9 | N11 | 1.364979 |
| N10 | C19 | 1.383066 |
| N10 | C17 | 1.397606 |
| N10 | C22 | 1.411512 |
| N11 | C19 | 1.280832 |
| C12 | C13 | 1.504674 |
| C12 | C18 | 1.394560 |
| C12 | C15 | 1.389671 |
| C13 | C16 | 1.520747 |
| C13 | H28 | 1.089592 |
| C13 | H27 | 1.089666 |
| C14 | C20 | 1.386534 |
| C14 | C15 | 1.386434 |
| C15 | H29 | 1.081825 |
| C16 | C24 | 1.519866 |
| C16 | H30 | 1.089552 |
| C18 | C21 | 1.384849 |
| C19 | C23 | 1.480763 |
| C20 | C21 | 1.378997 |
| C21 | H31 | 1.080988 |
| C22 | H32 | 1.089585 |
| C23 | H33 | 1.089408 |
| C23 | H34 | 1.086650 |
| C23 | H35 | 1.089263 |
| C25 | C26 | 1.509695 |
| C25 | H37 | 1.092411 |
| C25 | H36 | 1.092514 |
| C26 | H38 | 1.089799 |
| C26 | H40 | 1.089787 |
| C26 | H39 | 1.089720 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09270457 | Eh |
| Nuclear Repulsion | 2740.03708213 | Eh |
| Electronic Energy | -4930.12978670 | Eh |
| One Electron Energy | -8462.07465356 | Eh |
| Two Electron Energy | 3531.94486686 | Eh |
| Potential Energy | -4374.05494913 | Eh |
| Kinetic Energy | 2183.96224457 | Eh |
| Virial Ratio | 2.00280704 | |
| Dispersion correction | -0.020723807 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.43452 | 5.72634 | 0.29182 |
| y | 24.98683 | -23.99684 | 0.98998 |
| z | 10.79403 | -9.86395 | 0.93008 |
| μ [Debye] | 3.53143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09270457 | Eh |
| Final Single Point Energy | -2190.11342838 | |
| Nuclear Repulsion | 2740.03708213 | Eh |
| Dispersion correction | -0.020723807 | Eh |
Report data
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