GENERAL INFO
| Title: | pyraflufen-ethyl_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362683 |
| 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 | 1.705219 |
| Cl2 | C20 | 1.722420 |
| F3 | C17 | 1.337548 |
| F4 | C23 | 1.344190 |
| F5 | C23 | 1.348066 |
| O6 | C22 | 1.402053 |
| O6 | C18 | 1.346332 |
| O7 | C15 | 1.348798 |
| O7 | C23 | 1.372545 |
| O8 | C25 | 1.440211 |
| O8 | C24 | 1.319385 |
| O9 | C24 | 1.202669 |
| N10 | C15 | 1.343894 |
| N10 | N11 | 1.324084 |
| N10 | C21 | 1.445186 |
| N11 | C12 | 1.323117 |
| C12 | C13 | 1.463290 |
| C12 | C14 | 1.406565 |
| C13 | C16 | 1.395531 |
| C13 | C17 | 1.386120 |
| C14 | C15 | 1.372899 |
| C16 | H27 | 1.080630 |
| C16 | C18 | 1.386685 |
| C17 | C19 | 1.380040 |
| C18 | C20 | 1.396392 |
| C19 | C20 | 1.381560 |
| C19 | H28 | 1.082198 |
| C21 | H29 | 1.086430 |
| C21 | H31 | 1.088400 |
| C21 | H30 | 1.085774 |
| C22 | H32 | 1.093363 |
| C22 | C24 | 1.515156 |
| C22 | H33 | 1.095095 |
| C23 | H34 | 1.087418 |
| C25 | C26 | 1.510271 |
| C25 | H36 | 1.088818 |
| C25 | H35 | 1.090994 |
| C26 | H37 | 1.090762 |
| C26 | H38 | 1.089667 |
| C26 | H39 | 1.090311 |
Solvation input
| CPCM Dielectric | -0.03443660Eh |
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 | -2209.92805423 | Eh |
| Nuclear Repulsion | 2778.04445801 | Eh |
| Electronic Energy | -4987.97251224 | Eh |
| One Electron Energy | -8568.52832551 | Eh |
| Two Electron Energy | 3580.55581327 | Eh |
| Potential Energy | -4413.65001507 | Eh |
| Kinetic Energy | 2203.72196084 | Eh |
| Virial Ratio | 2.00281619 | |
| Dispersion correction | -0.019590562 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.92682 | -3.54209 | -2.61527 |
| y | 23.67918 | -22.11517 | 1.56400 |
| z | 7.82388 | -9.01268 | -1.18880 |
| μ [Debye] | 8.31405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92805423 | Eh |
| Final Single Point Energy | -2209.94764479 | |
| CPCM Dielectric | -0.0344366 | Eh |
| Nuclear Repulsion | 2778.04445801 | Eh |
| Dispersion correction | -0.019590562 | Eh |
Report data
This HTML file
