GENERAL INFO
| Title: | carfentrazone-ethyl_CONF217_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/290081 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.797612 |
| Cl2 | C18 | 1.729306 |
| F3 | C20 | 1.331025 |
| F4 | C22 | 1.350338 |
| F5 | C22 | 1.351170 |
| O6 | C25 | 1.440333 |
| O6 | C24 | 1.316161 |
| O7 | C17 | 1.210366 |
| O8 | C24 | 1.203337 |
| N9 | C14 | 1.400430 |
| N9 | N11 | 1.365756 |
| N9 | C17 | 1.364288 |
| N10 | C22 | 1.415016 |
| N10 | C17 | 1.388373 |
| N10 | C19 | 1.382400 |
| N11 | C19 | 1.282388 |
| C12 | C13 | 1.504461 |
| C12 | C18 | 1.394467 |
| C12 | C15 | 1.389675 |
| C13 | C16 | 1.526400 |
| C13 | H27 | 1.090692 |
| C13 | H28 | 1.089758 |
| C14 | C15 | 1.386521 |
| C14 | C20 | 1.385832 |
| C15 | H29 | 1.082515 |
| C16 | C24 | 1.516560 |
| C16 | H30 | 1.088558 |
| C18 | C21 | 1.384602 |
| C19 | C23 | 1.477937 |
| C20 | C21 | 1.378255 |
| C21 | H31 | 1.081981 |
| C22 | H32 | 1.088594 |
| C23 | H35 | 1.089690 |
| C23 | H34 | 1.089459 |
| C23 | H33 | 1.087268 |
| C25 | C26 | 1.509745 |
| C25 | H36 | 1.090857 |
| C25 | H37 | 1.088619 |
| C26 | H38 | 1.090732 |
| C26 | H39 | 1.090371 |
| C26 | H40 | 1.089496 |
Solvation input
| CPCM Dielectric | -0.03366023Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.11739214 | Eh |
| Nuclear Repulsion | 2776.82578766 | Eh |
| Electronic Energy | -4966.94317980 | Eh |
| One Electron Energy | -8535.37448238 | Eh |
| Two Electron Energy | 3568.43130258 | Eh |
| Potential Energy | -4374.03131046 | Eh |
| Kinetic Energy | 2183.91391832 | Eh |
| Virial Ratio | 2.00284053 | |
| Dispersion correction | -0.021994671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.55141 | 1.90381 | 1.35241 |
| y | 22.14221 | -21.32158 | 0.82063 |
| z | -7.24192 | 5.26638 | -1.97553 |
| μ [Debye] | 6.43290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11739214 | Eh |
| CPCM Dielectric | -0.03366023 | Eh |
| Nuclear Repulsion | 2776.82578766 | Eh |
| Dispersion correction | -0.021994671 | Eh |
Report data
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