GENERAL INFO
| Title: | pyraflufen-ethyl_CONF204_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362733 |
| 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 | 1.703668 |
| Cl2 | C20 | 1.722191 |
| F3 | C17 | 1.338199 |
| F4 | C23 | 1.335530 |
| F5 | C23 | 1.347426 |
| O6 | C18 | 1.346870 |
| O6 | C22 | 1.404249 |
| O7 | C23 | 1.376783 |
| O7 | C15 | 1.344629 |
| O8 | C24 | 1.318537 |
| O8 | C25 | 1.440642 |
| O9 | C24 | 1.202866 |
| N10 | N11 | 1.326366 |
| N10 | C21 | 1.445900 |
| N10 | C15 | 1.341344 |
| N11 | C12 | 1.322904 |
| C12 | C14 | 1.404542 |
| C12 | C13 | 1.463018 |
| C13 | C16 | 1.393854 |
| C13 | C17 | 1.382491 |
| C14 | C15 | 1.373504 |
| C16 | H27 | 1.081406 |
| C16 | C18 | 1.386751 |
| C17 | C19 | 1.380296 |
| C18 | C20 | 1.397336 |
| C19 | C20 | 1.381966 |
| C19 | H28 | 1.082052 |
| C21 | H31 | 1.085324 |
| C21 | H30 | 1.088442 |
| C21 | H29 | 1.087632 |
| C22 | H33 | 1.092612 |
| C22 | H32 | 1.094044 |
| C22 | C24 | 1.518971 |
| C23 | H34 | 1.091824 |
| C25 | H36 | 1.088482 |
| C25 | H35 | 1.090736 |
| C25 | C26 | 1.511646 |
| C26 | H38 | 1.089822 |
| C26 | H39 | 1.090853 |
| C26 | H37 | 1.090867 |
Solvation input
| CPCM Dielectric | -0.03215915Eh |
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 | -2209.92690971 | Eh |
| Nuclear Repulsion | 2786.86515400 | Eh |
| Electronic Energy | -4996.79206371 | Eh |
| One Electron Energy | -8585.24011913 | Eh |
| Two Electron Energy | 3588.44805543 | Eh |
| Potential Energy | -4413.65551448 | Eh |
| Kinetic Energy | 2203.72860478 | Eh |
| Virial Ratio | 2.00281264 | |
| Dispersion correction | -0.020990553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.90472 | -8.16989 | -1.26517 |
| y | 32.63769 | -30.72916 | 1.90854 |
| z | 9.50238 | -8.10958 | 1.39280 |
| μ [Debye] | 6.81233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92690971 | Eh |
| Final Single Point Energy | -2209.94790026 | |
| CPCM Dielectric | -0.03215915 | Eh |
| Nuclear Repulsion | 2786.865154 | Eh |
| Dispersion correction | -0.020990553 | Eh |
Report data
This HTML file
