GENERAL INFO
| Title: | carfentrazone-ethyl_CONF224_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364482 |
| 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 | 1.797570 |
| Cl2 | C18 | 1.728764 |
| F3 | C20 | 1.331370 |
| F4 | C22 | 1.350873 |
| F5 | C22 | 1.350958 |
| O6 | C25 | 1.440151 |
| O6 | C24 | 1.315920 |
| O7 | C17 | 1.210100 |
| O8 | C24 | 1.203421 |
| N9 | N11 | 1.366213 |
| N9 | C14 | 1.400974 |
| N9 | C17 | 1.364301 |
| N10 | C19 | 1.382431 |
| N10 | C22 | 1.414921 |
| N10 | C17 | 1.389338 |
| N11 | C19 | 1.282356 |
| C12 | C18 | 1.394430 |
| C12 | C13 | 1.504847 |
| C12 | C15 | 1.389531 |
| C13 | H28 | 1.089743 |
| C13 | C16 | 1.527182 |
| C13 | H27 | 1.091021 |
| C14 | C15 | 1.387378 |
| C14 | C20 | 1.386445 |
| C15 | H29 | 1.082536 |
| C16 | H30 | 1.088439 |
| C16 | C24 | 1.516372 |
| C18 | C21 | 1.384488 |
| C19 | C23 | 1.478152 |
| C20 | C21 | 1.378423 |
| C21 | H31 | 1.081983 |
| C22 | H32 | 1.088631 |
| C23 | H34 | 1.089411 |
| C23 | H35 | 1.089707 |
| C23 | H33 | 1.087303 |
| C25 | H37 | 1.088592 |
| C25 | C26 | 1.510624 |
| C25 | H36 | 1.091032 |
| C26 | H40 | 1.090896 |
| C26 | H39 | 1.089318 |
| C26 | H38 | 1.090365 |
Solvation input
| CPCM Dielectric | -0.03350483Eh |
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 | -2190.11724709 | Eh |
| Nuclear Repulsion | 2775.32183768 | Eh |
| Electronic Energy | -4965.43908477 | Eh |
| One Electron Energy | -8532.40538071 | Eh |
| Two Electron Energy | 3566.96629594 | Eh |
| Potential Energy | -4374.01953364 | Eh |
| Kinetic Energy | 2183.90228655 | Eh |
| Virial Ratio | 2.00284581 | |
| Dispersion correction | -0.021973226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.77592 | 2.18270 | 1.40678 |
| y | 21.33012 | -20.60628 | 0.72385 |
| z | -6.86028 | 4.90366 | -1.95662 |
| μ [Debye] | 6.39572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11724709 | Eh |
| Final Single Point Energy | -2190.13922032 | |
| CPCM Dielectric | -0.03350483 | Eh |
| Nuclear Repulsion | 2775.32183768 | Eh |
| Dispersion correction | -0.021973226 | Eh |
Report data
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