GENERAL INFO
| Title: | carfentrazone-ethyl_CONF257_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364471 |
| 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 | 1.784777 |
| Cl2 | C18 | 1.729878 |
| F3 | C20 | 1.331570 |
| F4 | C22 | 1.350146 |
| F5 | C22 | 1.351009 |
| O6 | C24 | 1.318396 |
| O6 | C25 | 1.440503 |
| O7 | C17 | 1.209817 |
| O8 | C24 | 1.200763 |
| N9 | N11 | 1.366323 |
| N9 | C17 | 1.365624 |
| N9 | C14 | 1.401076 |
| N10 | C19 | 1.382200 |
| N10 | C17 | 1.388701 |
| N10 | C22 | 1.415951 |
| N11 | C19 | 1.282317 |
| C12 | C13 | 1.502592 |
| C12 | C18 | 1.392696 |
| C12 | C15 | 1.388920 |
| C13 | C16 | 1.536419 |
| C13 | H27 | 1.090271 |
| C13 | H28 | 1.089737 |
| C14 | C15 | 1.387667 |
| C14 | C20 | 1.387822 |
| C15 | H29 | 1.083074 |
| C16 | C24 | 1.520691 |
| C16 | H30 | 1.090505 |
| C18 | C21 | 1.383511 |
| C19 | C23 | 1.478125 |
| C20 | C21 | 1.377959 |
| C21 | H31 | 1.081819 |
| C22 | H32 | 1.088437 |
| C23 | H35 | 1.089745 |
| C23 | H33 | 1.087381 |
| C23 | H34 | 1.089597 |
| C25 | H36 | 1.091569 |
| C25 | H37 | 1.091886 |
| C25 | C26 | 1.506788 |
| C26 | H40 | 1.090539 |
| C26 | H38 | 1.090054 |
| C26 | H39 | 1.090291 |
Solvation input
| CPCM Dielectric | -0.03630523Eh |
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 | -2190.11626069 | Eh |
| Nuclear Repulsion | 2784.53079596 | Eh |
| Electronic Energy | -4974.64705665 | Eh |
| One Electron Energy | -8550.70856647 | Eh |
| Two Electron Energy | 3576.06150982 | Eh |
| Potential Energy | -4374.02480618 | Eh |
| Kinetic Energy | 2183.90854549 | Eh |
| Virial Ratio | 2.00284248 | |
| Dispersion correction | -0.023080094 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.52158 | 7.49012 | 1.96855 |
| y | 15.26030 | -14.24844 | 1.01186 |
| z | -0.79873 | 0.93728 | 0.13855 |
| μ [Debye] | 5.63697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11626069 | Eh |
| Final Single Point Energy | -2190.13934078 | |
| CPCM Dielectric | -0.03630523 | Eh |
| Nuclear Repulsion | 2784.53079596 | Eh |
| Dispersion correction | -0.023080094 | Eh |
Report data
This HTML file
