GENERAL INFO
| Title: | carfentrazone-ethyl_CONF112_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364577 |
| 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 | 1.793073 |
| Cl2 | C18 | 1.727683 |
| F3 | C20 | 1.326602 |
| F4 | C22 | 1.349255 |
| F5 | C22 | 1.350016 |
| O6 | C25 | 1.432393 |
| O6 | C24 | 1.327176 |
| O7 | C17 | 1.201569 |
| O8 | C24 | 1.197050 |
| N9 | N11 | 1.364958 |
| N9 | C14 | 1.399366 |
| N9 | C17 | 1.372292 |
| N10 | C19 | 1.381134 |
| N10 | C17 | 1.396749 |
| N10 | C22 | 1.411524 |
| N11 | C19 | 1.281406 |
| C12 | C18 | 1.393656 |
| C12 | C15 | 1.387835 |
| C12 | C13 | 1.502910 |
| C13 | H28 | 1.089693 |
| C13 | H27 | 1.090573 |
| C13 | C16 | 1.526120 |
| C14 | C20 | 1.386964 |
| C14 | C15 | 1.385838 |
| C15 | H29 | 1.081247 |
| C16 | C24 | 1.518111 |
| C16 | H30 | 1.088447 |
| C18 | C21 | 1.384241 |
| C19 | C23 | 1.480543 |
| C20 | C21 | 1.379552 |
| C21 | H31 | 1.080971 |
| C22 | H32 | 1.089728 |
| C23 | H34 | 1.089426 |
| C23 | H35 | 1.086499 |
| C23 | H33 | 1.089337 |
| C25 | C26 | 1.514162 |
| C25 | H37 | 1.090794 |
| C25 | H36 | 1.089235 |
| C26 | H39 | 1.090486 |
| C26 | H40 | 1.090526 |
| C26 | H38 | 1.089188 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.08970456 | Eh |
| Nuclear Repulsion | 2817.47339515 | Eh |
| Electronic Energy | -5007.56309971 | Eh |
| One Electron Energy | -8616.50635055 | Eh |
| Two Electron Energy | 3608.94325084 | Eh |
| Potential Energy | -4374.07086661 | Eh |
| Kinetic Energy | 2183.98116205 | Eh |
| Virial Ratio | 2.00279698 | |
| Dispersion correction | -0.023985586 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.18972 | -3.11262 | 1.07710 |
| y | 17.71189 | -17.22498 | 0.48691 |
| z | -7.60739 | 6.30679 | -1.30060 |
| μ [Debye] | 4.46720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.08970456 | Eh |
| Final Single Point Energy | -2190.11369015 | |
| Nuclear Repulsion | 2817.47339515 | Eh |
| Dispersion correction | -0.023985586 | Eh |
Report data
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