GENERAL INFO
| Title: | pyraflufen-ethyl_CONF279_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362720 |
| 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 | 1.703977 |
| Cl2 | C20 | 1.722154 |
| F3 | C17 | 1.337749 |
| F4 | C23 | 1.347748 |
| F5 | C23 | 1.344544 |
| O6 | C18 | 1.342110 |
| O6 | C22 | 1.405796 |
| O7 | C15 | 1.348718 |
| O7 | C23 | 1.371708 |
| O8 | C25 | 1.440918 |
| O8 | C24 | 1.312434 |
| O9 | C24 | 1.205428 |
| N10 | C15 | 1.344192 |
| N10 | N11 | 1.324668 |
| N10 | C21 | 1.445102 |
| N11 | C12 | 1.322313 |
| C12 | C13 | 1.463929 |
| C12 | C14 | 1.405067 |
| C13 | C17 | 1.384782 |
| C13 | C16 | 1.395523 |
| C14 | C15 | 1.373334 |
| C16 | H27 | 1.081483 |
| C16 | C18 | 1.387106 |
| C17 | C19 | 1.380486 |
| C18 | C20 | 1.397378 |
| C19 | H28 | 1.081990 |
| C19 | C20 | 1.380384 |
| C21 | H30 | 1.086473 |
| C21 | H31 | 1.088537 |
| C21 | H29 | 1.085809 |
| C22 | H32 | 1.097381 |
| C22 | H33 | 1.095147 |
| C22 | C24 | 1.509037 |
| C23 | H34 | 1.087618 |
| C25 | H35 | 1.091625 |
| C25 | C26 | 1.506198 |
| C25 | H36 | 1.091528 |
| C26 | H38 | 1.090264 |
| C26 | H37 | 1.090078 |
| C26 | H39 | 1.090194 |
Solvation input
| CPCM Dielectric | -0.03431432Eh |
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 | -2209.92771069 | Eh |
| Nuclear Repulsion | 2698.99943398 | Eh |
| Electronic Energy | -4908.92714467 | Eh |
| One Electron Energy | -8410.03342682 | Eh |
| Two Electron Energy | 3501.10628215 | Eh |
| Potential Energy | -4413.66477762 | Eh |
| Kinetic Energy | 2203.73706694 | Eh |
| Virial Ratio | 2.00280916 | |
| Dispersion correction | -0.018464748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.46251 | -22.10195 | -1.63943 |
| y | 13.36736 | -13.49813 | -0.13077 |
| z | -12.53752 | 12.29737 | -0.24016 |
| μ [Debye] | 4.22468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92771069 | Eh |
| Final Single Point Energy | -2209.94617543 | |
| CPCM Dielectric | -0.03431432 | Eh |
| Nuclear Repulsion | 2698.99943398 | Eh |
| Dispersion correction | -0.018464748 | Eh |
Report data
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