GENERAL INFO
| Title: | carfentrazone-ethyl_CONF162_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364564 |
| 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 | 1.795713 |
| Cl2 | C18 | 1.730291 |
| F3 | C20 | 1.326835 |
| F4 | C22 | 1.350007 |
| F5 | C22 | 1.349580 |
| O6 | C25 | 1.433135 |
| O6 | C24 | 1.322916 |
| O7 | C17 | 1.202075 |
| O8 | C24 | 1.198657 |
| N9 | C14 | 1.400163 |
| N9 | C17 | 1.371360 |
| N9 | N11 | 1.364566 |
| N10 | C19 | 1.382390 |
| N10 | C22 | 1.411427 |
| N10 | C17 | 1.396638 |
| N11 | C19 | 1.281073 |
| C12 | C13 | 1.500457 |
| C12 | C18 | 1.393101 |
| C12 | C15 | 1.388435 |
| C13 | H27 | 1.089703 |
| C13 | H28 | 1.092284 |
| C13 | C16 | 1.519863 |
| C14 | C20 | 1.387164 |
| C14 | C15 | 1.386845 |
| C15 | H29 | 1.081847 |
| C16 | H30 | 1.090256 |
| C16 | C24 | 1.519372 |
| C18 | C21 | 1.384173 |
| C19 | C23 | 1.480791 |
| C20 | C21 | 1.378581 |
| C21 | H31 | 1.080897 |
| C22 | H32 | 1.089513 |
| C23 | H33 | 1.089333 |
| C23 | H35 | 1.086694 |
| C23 | H34 | 1.089484 |
| C25 | H37 | 1.091302 |
| C25 | C26 | 1.513041 |
| C25 | H36 | 1.089113 |
| C26 | H40 | 1.089471 |
| C26 | H39 | 1.088539 |
| C26 | H38 | 1.090425 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09116770 | Eh |
| Nuclear Repulsion | 2694.58712793 | Eh |
| Electronic Energy | -4884.67829564 | Eh |
| One Electron Energy | -8371.40998371 | Eh |
| Two Electron Energy | 3486.73168808 | Eh |
| Potential Energy | -4374.06829686 | Eh |
| Kinetic Energy | 2183.97712916 | Eh |
| Virial Ratio | 2.00279950 | |
| Dispersion correction | -0.020434496 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.89632 | 22.43680 | -0.45952 |
| y | 27.52179 | -26.52736 | 0.99442 |
| z | 3.94725 | -4.37881 | -0.43156 |
| μ [Debye] | 2.99272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.0911677 | Eh |
| Final Single Point Energy | -2190.1116022 | |
| Nuclear Repulsion | 2694.58712793 | Eh |
| Dispersion correction | -0.020434496 | Eh |
Report data
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