GENERAL INFO
| Title: | carfentrazone-ethyl_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364532 |
| 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 | 1.797249 |
| Cl2 | C18 | 1.729850 |
| F3 | C20 | 1.328159 |
| F4 | C22 | 1.350444 |
| F5 | C22 | 1.348979 |
| O6 | C24 | 1.322976 |
| O6 | C25 | 1.433227 |
| O7 | C17 | 1.204629 |
| O8 | C24 | 1.198506 |
| N9 | C14 | 1.400708 |
| N9 | N11 | 1.364978 |
| N9 | C17 | 1.370129 |
| N10 | C22 | 1.411346 |
| N10 | C17 | 1.394562 |
| N10 | C19 | 1.384281 |
| N11 | C19 | 1.279707 |
| C12 | C13 | 1.500019 |
| C12 | C18 | 1.391272 |
| C12 | C15 | 1.389320 |
| C13 | H27 | 1.089656 |
| C13 | H28 | 1.092353 |
| C13 | C16 | 1.519155 |
| C14 | C20 | 1.388976 |
| C14 | C15 | 1.386301 |
| C15 | H29 | 1.080672 |
| C16 | C24 | 1.519253 |
| C16 | H30 | 1.090353 |
| C18 | C21 | 1.384938 |
| C19 | C23 | 1.480514 |
| C20 | C21 | 1.377950 |
| C21 | H31 | 1.081013 |
| C22 | H32 | 1.089540 |
| C23 | H33 | 1.089207 |
| C23 | H35 | 1.089393 |
| C23 | H34 | 1.086545 |
| C25 | H37 | 1.091263 |
| C25 | C26 | 1.513823 |
| C25 | H36 | 1.088931 |
| C26 | H38 | 1.089442 |
| C26 | H39 | 1.090413 |
| C26 | H40 | 1.088405 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09105677 | Eh |
| Nuclear Repulsion | 2698.55670355 | Eh |
| Electronic Energy | -4888.64776032 | Eh |
| One Electron Energy | -8379.36031328 | Eh |
| Two Electron Energy | 3490.71255296 | Eh |
| Potential Energy | -4374.07017173 | Eh |
| Kinetic Energy | 2183.97911495 | Eh |
| Virial Ratio | 2.00279853 | |
| Dispersion correction | -0.020492454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.95450 | 19.69462 | -0.25988 |
| y | 19.86109 | -19.85140 | 0.00969 |
| z | -3.31196 | 2.53057 | -0.78139 |
| μ [Debye] | 2.09324 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09105677 | Eh |
| Final Single Point Energy | -2190.11154923 | |
| Nuclear Repulsion | 2698.55670355 | Eh |
| Dispersion correction | -0.020492454 | Eh |
Report data
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