GENERAL INFO
| Title: | pyraflufen-ethyl_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362742 |
| 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 | 1.702111 |
| Cl2 | C20 | 1.722591 |
| F3 | C17 | 1.338771 |
| F4 | C23 | 1.348256 |
| F5 | C23 | 1.343682 |
| O6 | C22 | 1.404293 |
| O6 | C18 | 1.346187 |
| O7 | C15 | 1.348702 |
| O7 | C23 | 1.372110 |
| O8 | C24 | 1.315395 |
| O8 | C25 | 1.440131 |
| O9 | C24 | 1.205016 |
| N10 | N11 | 1.325104 |
| N10 | C15 | 1.343710 |
| N10 | C21 | 1.445399 |
| N11 | C12 | 1.323023 |
| C12 | C13 | 1.463328 |
| C12 | C14 | 1.403485 |
| C13 | C17 | 1.383851 |
| C13 | C16 | 1.394979 |
| C14 | C15 | 1.373349 |
| C16 | C18 | 1.386295 |
| C16 | H27 | 1.081888 |
| C17 | C19 | 1.380313 |
| C18 | C20 | 1.397120 |
| C19 | C20 | 1.381680 |
| C19 | H28 | 1.082037 |
| C21 | H29 | 1.086211 |
| C21 | H31 | 1.086175 |
| C21 | H30 | 1.088465 |
| C22 | C24 | 1.516881 |
| C22 | H33 | 1.092418 |
| C22 | H32 | 1.094407 |
| C23 | H34 | 1.087645 |
| C25 | H36 | 1.090542 |
| C25 | C26 | 1.510901 |
| C25 | H35 | 1.088525 |
| C26 | H38 | 1.090905 |
| C26 | H39 | 1.090439 |
| C26 | H37 | 1.090005 |
Solvation input
| CPCM Dielectric | -0.03134705Eh |
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 | -2209.92756794 | Eh |
| Nuclear Repulsion | 2823.53603075 | Eh |
| Electronic Energy | -5033.46359869 | Eh |
| One Electron Energy | -8659.19779625 | Eh |
| Two Electron Energy | 3625.73419756 | Eh |
| Potential Energy | -4413.66168248 | Eh |
| Kinetic Energy | 2203.73411454 | Eh |
| Virial Ratio | 2.00281044 | |
| Dispersion correction | -0.021594871 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.44906 | -9.07941 | -1.63034 |
| y | 27.82043 | -26.56696 | 1.25347 |
| z | 4.43239 | -4.53998 | -0.10759 |
| μ [Debye] | 5.23436 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92756794 | Eh |
| Final Single Point Energy | -2209.94916281 | |
| CPCM Dielectric | -0.03134705 | Eh |
| Nuclear Repulsion | 2823.53603075 | Eh |
| Dispersion correction | -0.021594871 | Eh |
Report data
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