GENERAL INFO
| Title: | carfentrazone-ethyl_CONF155_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364566 |
| 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 | 1.791318 |
| Cl2 | C18 | 1.728009 |
| F3 | C20 | 1.327235 |
| F4 | C22 | 1.350749 |
| F5 | C22 | 1.349249 |
| O6 | C24 | 1.321752 |
| O6 | C25 | 1.435299 |
| O7 | C17 | 1.201943 |
| O8 | C24 | 1.198923 |
| N9 | C14 | 1.400774 |
| N9 | C17 | 1.371182 |
| N9 | N11 | 1.365221 |
| N10 | C22 | 1.411539 |
| N10 | C17 | 1.397943 |
| N10 | C19 | 1.381639 |
| N11 | C19 | 1.280986 |
| C12 | C18 | 1.393949 |
| C12 | C15 | 1.389717 |
| C12 | C13 | 1.503998 |
| C13 | C16 | 1.523481 |
| C13 | H28 | 1.089827 |
| C13 | H27 | 1.089999 |
| C14 | C20 | 1.387037 |
| C14 | C15 | 1.386715 |
| C15 | H29 | 1.082109 |
| C16 | C24 | 1.520349 |
| C16 | H30 | 1.088804 |
| C18 | C21 | 1.384453 |
| C19 | C23 | 1.480398 |
| C20 | C21 | 1.379025 |
| C21 | H31 | 1.080921 |
| C22 | H32 | 1.089808 |
| C23 | H34 | 1.086574 |
| C23 | H33 | 1.089330 |
| C23 | H35 | 1.089264 |
| C25 | H36 | 1.090911 |
| C25 | C26 | 1.513489 |
| C25 | H37 | 1.089033 |
| C26 | H39 | 1.090005 |
| C26 | H38 | 1.090726 |
| C26 | H40 | 1.088737 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.09203217 | Eh |
| Nuclear Repulsion | 2793.17818800 | Eh |
| Electronic Energy | -4983.27022017 | Eh |
| One Electron Energy | -8568.19004441 | Eh |
| Two Electron Energy | 3584.91982424 | Eh |
| Potential Energy | -4374.06251266 | Eh |
| Kinetic Energy | 2183.97048049 | Eh |
| Virial Ratio | 2.00280295 | |
| Dispersion correction | -0.023014825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.14122 | 0.69878 | 0.55756 |
| y | 19.66322 | -19.00619 | 0.65703 |
| z | 9.49114 | -8.66898 | 0.82217 |
| μ [Debye] | 3.02732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.09203217 | Eh |
| Final Single Point Energy | -2190.115047 | |
| Nuclear Repulsion | 2793.178188 | Eh |
| Dispersion correction | -0.023014825 | Eh |
Report data
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