GENERAL INFO
| Title: | pyraflufen-ethyl_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362767 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13Cl2F3N2O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.701830 |
| Cl2 | C20 | 1.722343 |
| F3 | C17 | 1.338779 |
| F4 | C23 | 1.344101 |
| F5 | C23 | 1.348016 |
| O6 | C22 | 1.402419 |
| O6 | C18 | 1.346453 |
| O7 | C23 | 1.371878 |
| O7 | C15 | 1.348857 |
| O8 | C24 | 1.318645 |
| O8 | C25 | 1.440987 |
| O9 | C24 | 1.202550 |
| N10 | N11 | 1.324223 |
| N10 | C21 | 1.445454 |
| N10 | C15 | 1.344296 |
| N11 | C12 | 1.323515 |
| C12 | C13 | 1.463318 |
| C12 | C14 | 1.404229 |
| C13 | C17 | 1.384004 |
| C13 | C16 | 1.395175 |
| C14 | C15 | 1.374192 |
| C16 | C18 | 1.386069 |
| C16 | H27 | 1.081981 |
| C17 | C19 | 1.380265 |
| C18 | C20 | 1.396824 |
| C19 | C20 | 1.381482 |
| C19 | H28 | 1.082033 |
| C21 | H31 | 1.085957 |
| C21 | H29 | 1.085999 |
| C21 | H30 | 1.088349 |
| C22 | H32 | 1.093087 |
| C22 | H33 | 1.094878 |
| C22 | C24 | 1.516892 |
| C23 | H34 | 1.087595 |
| C25 | H36 | 1.088684 |
| C25 | C26 | 1.509606 |
| C25 | H35 | 1.090851 |
| C26 | H38 | 1.089393 |
| C26 | H37 | 1.090905 |
| C26 | H39 | 1.090201 |
Solvation input
| CPCM Dielectric | -0.03462333Eh |
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 | -2209.92806387 | Eh |
| Nuclear Repulsion | 2760.54714365 | Eh |
| Electronic Energy | -4970.47520752 | Eh |
| One Electron Energy | -8533.97977335 | Eh |
| Two Electron Energy | 3563.50456583 | Eh |
| Potential Energy | -4413.66403807 | Eh |
| Kinetic Energy | 2203.73597420 | Eh |
| Virial Ratio | 2.00280981 | |
| Dispersion correction | -0.019405720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.79351 | -14.08143 | -2.28791 |
| y | 42.71624 | -40.06181 | 2.65443 |
| z | 0.42670 | -1.34460 | -0.91790 |
| μ [Debye] | 9.20787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92806387 | Eh |
| Final Single Point Energy | -2209.94746959 | |
| CPCM Dielectric | -0.03462333 | Eh |
| Nuclear Repulsion | 2760.54714365 | Eh |
| Dispersion correction | -0.019405720 | Eh |
Report data
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