GENERAL INFO
| Title: | pyraflufen-ethyl_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362656 |
| 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 | 1.701931 |
| Cl2 | C20 | 1.722124 |
| F3 | C17 | 1.338697 |
| F4 | C23 | 1.344143 |
| F5 | C23 | 1.348307 |
| O6 | C18 | 1.347207 |
| O6 | C22 | 1.404460 |
| O7 | C15 | 1.348140 |
| O7 | C23 | 1.370922 |
| O8 | C25 | 1.440986 |
| O8 | C24 | 1.319085 |
| O9 | C24 | 1.202560 |
| N10 | N11 | 1.324500 |
| N10 | C21 | 1.444548 |
| N10 | C15 | 1.343691 |
| N11 | C12 | 1.323003 |
| C12 | C14 | 1.403869 |
| C12 | C13 | 1.462560 |
| C13 | C16 | 1.393928 |
| C13 | C17 | 1.383016 |
| C14 | C15 | 1.373675 |
| C16 | H27 | 1.080963 |
| C16 | C18 | 1.385426 |
| C17 | C19 | 1.380981 |
| C18 | C20 | 1.397221 |
| C19 | C20 | 1.382351 |
| C19 | H28 | 1.082093 |
| C21 | H30 | 1.086283 |
| C21 | H31 | 1.085775 |
| C21 | H29 | 1.088215 |
| C22 | C24 | 1.518870 |
| C22 | H33 | 1.094109 |
| C22 | H32 | 1.092570 |
| C23 | H34 | 1.087385 |
| C25 | H36 | 1.090787 |
| C25 | H35 | 1.088526 |
| C25 | C26 | 1.511847 |
| C26 | H39 | 1.089661 |
| C26 | H37 | 1.090763 |
| C26 | H38 | 1.091040 |
Solvation input
| CPCM Dielectric | -0.03434488Eh |
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 | -2209.92726454 | Eh |
| Nuclear Repulsion | 2813.73563805 | Eh |
| Electronic Energy | -5023.66290260 | Eh |
| One Electron Energy | -8639.90979461 | Eh |
| Two Electron Energy | 3616.24689201 | Eh |
| Potential Energy | -4413.66948554 | Eh |
| Kinetic Energy | 2203.74222100 | Eh |
| Virial Ratio | 2.00280661 | |
| Dispersion correction | -0.021232906 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.55304 | -7.63855 | -2.08551 |
| y | 24.84535 | -23.18082 | 1.66453 |
| z | -26.90493 | 24.11153 | -2.79340 |
| μ [Debye] | 9.81906 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92726454 | Eh |
| Final Single Point Energy | -2209.94849745 | |
| CPCM Dielectric | -0.03434488 | Eh |
| Nuclear Repulsion | 2813.73563805 | Eh |
| Dispersion correction | -0.021232906 | Eh |
Report data
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