GENERAL INFO
| Title: | carfentrazone-ethyl_CONF217_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364549 |
| 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 | 1.795015 |
| Cl2 | C18 | 1.727692 |
| F3 | C20 | 1.326653 |
| F4 | C22 | 1.350161 |
| F5 | C22 | 1.349065 |
| O6 | C25 | 1.432700 |
| O6 | C24 | 1.326553 |
| O7 | C17 | 1.201858 |
| O8 | C24 | 1.197087 |
| N9 | N11 | 1.364613 |
| N9 | C14 | 1.399810 |
| N9 | C17 | 1.370717 |
| N10 | C22 | 1.411510 |
| N10 | C19 | 1.382366 |
| N10 | C17 | 1.396618 |
| N11 | C19 | 1.281402 |
| C12 | C18 | 1.393933 |
| C12 | C13 | 1.503615 |
| C12 | C15 | 1.389067 |
| C13 | H28 | 1.089507 |
| C13 | C16 | 1.525533 |
| C13 | H27 | 1.090982 |
| C14 | C15 | 1.385768 |
| C14 | C20 | 1.386517 |
| C15 | H29 | 1.081796 |
| C16 | H30 | 1.088086 |
| C16 | C24 | 1.517072 |
| C18 | C21 | 1.384416 |
| C19 | C23 | 1.480438 |
| C20 | C21 | 1.378929 |
| C21 | H31 | 1.080905 |
| C22 | H32 | 1.089695 |
| C23 | H34 | 1.089452 |
| C23 | H35 | 1.089351 |
| C23 | H33 | 1.086677 |
| C25 | H37 | 1.089391 |
| C25 | C26 | 1.513444 |
| C25 | H36 | 1.091334 |
| C26 | H38 | 1.090394 |
| C26 | H40 | 1.088169 |
| C26 | H39 | 1.089622 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09003657 | Eh |
| Nuclear Repulsion | 2773.35429029 | Eh |
| Electronic Energy | -4963.44432686 | Eh |
| One Electron Energy | -8528.40175204 | Eh |
| Two Electron Energy | 3564.95742518 | Eh |
| Potential Energy | -4374.07141980 | Eh |
| Kinetic Energy | 2183.98138323 | Eh |
| Virial Ratio | 2.00279703 | |
| Dispersion correction | -0.021866742 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.00642 | 2.01095 | 1.00453 |
| y | 21.45009 | -20.98402 | 0.46607 |
| z | -6.80386 | 5.49670 | -1.30717 |
| μ [Debye] | 4.35456 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09003657 | Eh |
| Final Single Point Energy | -2190.11190331 | |
| Nuclear Repulsion | 2773.35429029 | Eh |
| Dispersion correction | -0.021866742 | Eh |
Report data
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