GENERAL INFO
| Title: | pyraflufen-ethyl_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362654 |
| 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 | 1.706413 |
| Cl2 | C20 | 1.722444 |
| F3 | C17 | 1.338024 |
| F4 | C23 | 1.335223 |
| F5 | C23 | 1.349459 |
| O6 | C18 | 1.345693 |
| O6 | C22 | 1.403724 |
| O7 | C15 | 1.345016 |
| O7 | C23 | 1.376012 |
| O8 | C25 | 1.440837 |
| O8 | C24 | 1.313411 |
| O9 | C24 | 1.205109 |
| N10 | N11 | 1.325635 |
| N10 | C21 | 1.446000 |
| N10 | C15 | 1.343450 |
| N11 | C12 | 1.322450 |
| C12 | C14 | 1.405196 |
| C12 | C13 | 1.462884 |
| C13 | C16 | 1.394900 |
| C13 | C17 | 1.385459 |
| C14 | C15 | 1.372274 |
| C16 | C18 | 1.386413 |
| C16 | H27 | 1.081566 |
| C17 | C19 | 1.379704 |
| C18 | C20 | 1.396595 |
| C19 | C20 | 1.381627 |
| C19 | H28 | 1.082070 |
| C21 | H29 | 1.086275 |
| C21 | H30 | 1.088814 |
| C21 | H31 | 1.086233 |
| C22 | H32 | 1.092223 |
| C22 | C24 | 1.516162 |
| C22 | H33 | 1.094858 |
| C23 | H34 | 1.092184 |
| C25 | C26 | 1.506970 |
| C25 | H36 | 1.091958 |
| C25 | H35 | 1.090982 |
| C26 | H38 | 1.090119 |
| C26 | H39 | 1.090571 |
| C26 | H37 | 1.090275 |
Solvation input
| CPCM Dielectric | -0.03217007Eh |
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 | -2209.92770450 | Eh |
| Nuclear Repulsion | 2809.34718492 | Eh |
| Electronic Energy | -5019.27488942 | Eh |
| One Electron Energy | -8629.68655253 | Eh |
| Two Electron Energy | 3610.41166312 | Eh |
| Potential Energy | -4413.64653570 | Eh |
| Kinetic Energy | 2203.71883120 | Eh |
| Virial Ratio | 2.00281745 | |
| Dispersion correction | -0.021474102 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.89792 | -8.58465 | -0.68673 |
| y | 7.97345 | -7.79430 | 0.17914 |
| z | 4.65828 | -4.68877 | -0.03049 |
| μ [Debye] | 1.80560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.9277045 | Eh |
| Final Single Point Energy | -2209.9491786 | |
| CPCM Dielectric | -0.03217007 | Eh |
| Nuclear Repulsion | 2809.34718492 | Eh |
| Dispersion correction | -0.021474102 | Eh |
Report data
This HTML file
