GENERAL INFO
| Title: | carfentrazone-ethyl_CONF43_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364536 |
| 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 | 1.790945 |
| Cl2 | C18 | 1.727534 |
| F3 | C20 | 1.326988 |
| F4 | C22 | 1.348915 |
| F5 | C22 | 1.350845 |
| O6 | C24 | 1.321730 |
| O6 | C25 | 1.434599 |
| O7 | C17 | 1.202067 |
| O8 | C24 | 1.198877 |
| N9 | C14 | 1.400542 |
| N9 | C17 | 1.370537 |
| N9 | N11 | 1.364857 |
| N10 | C22 | 1.411647 |
| N10 | C17 | 1.397453 |
| N10 | C19 | 1.382384 |
| N11 | C19 | 1.281121 |
| C12 | C18 | 1.394261 |
| C12 | C15 | 1.389422 |
| C12 | C13 | 1.504037 |
| C13 | C16 | 1.522906 |
| C13 | H28 | 1.089929 |
| C13 | H27 | 1.090044 |
| C14 | C20 | 1.386366 |
| C14 | C15 | 1.386236 |
| C15 | H29 | 1.082181 |
| C16 | C24 | 1.519769 |
| C16 | H30 | 1.088756 |
| C18 | C21 | 1.384810 |
| C19 | C23 | 1.480638 |
| C20 | C21 | 1.379076 |
| C21 | H31 | 1.080960 |
| C22 | H32 | 1.089699 |
| C23 | H35 | 1.089362 |
| C23 | H34 | 1.086677 |
| C23 | H33 | 1.089344 |
| C25 | H36 | 1.090907 |
| C25 | H37 | 1.089066 |
| C25 | C26 | 1.513651 |
| C26 | H39 | 1.089744 |
| C26 | H38 | 1.090709 |
| C26 | H40 | 1.088759 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09208460 | Eh |
| Nuclear Repulsion | 2790.33441816 | Eh |
| Electronic Energy | -4980.42650277 | Eh |
| One Electron Energy | -8562.48949922 | Eh |
| Two Electron Energy | 3582.06299646 | Eh |
| Potential Energy | -4374.06971137 | Eh |
| Kinetic Energy | 2183.97762677 | Eh |
| Virial Ratio | 2.00279969 | |
| Dispersion correction | -0.022939459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.18963 | 0.73787 | 0.54824 |
| y | 20.19385 | -19.51296 | 0.68089 |
| z | 9.25203 | -8.35358 | 0.89845 |
| μ [Debye] | 3.18627 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.0920846 | Eh |
| Final Single Point Energy | -2190.11502406 | |
| Nuclear Repulsion | 2790.33441816 | Eh |
| Dispersion correction | -0.022939459 | Eh |
Report data
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