GENERAL INFO
| Title: | pyraflufen-ethyl_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362674 |
| 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 | 1.702083 |
| Cl2 | C20 | 1.722528 |
| F3 | C17 | 1.338530 |
| F4 | C23 | 1.344269 |
| F5 | C23 | 1.348343 |
| O6 | C18 | 1.346876 |
| O6 | C22 | 1.402640 |
| O7 | C15 | 1.348583 |
| O7 | C23 | 1.371630 |
| O8 | C24 | 1.318773 |
| O8 | C25 | 1.440988 |
| O9 | C24 | 1.202561 |
| N10 | C15 | 1.343984 |
| N10 | C21 | 1.444690 |
| N10 | N11 | 1.324458 |
| N11 | C12 | 1.323614 |
| C12 | C14 | 1.403810 |
| C12 | C13 | 1.462874 |
| C13 | C16 | 1.394378 |
| C13 | C17 | 1.383552 |
| C14 | C15 | 1.373878 |
| C16 | C18 | 1.386449 |
| C16 | H27 | 1.082029 |
| C17 | C19 | 1.380130 |
| C18 | C20 | 1.396772 |
| C19 | C20 | 1.381783 |
| C19 | H28 | 1.081971 |
| C21 | H31 | 1.086411 |
| C21 | H30 | 1.086604 |
| C21 | H29 | 1.088557 |
| C22 | H33 | 1.092669 |
| C22 | H32 | 1.094615 |
| C22 | C24 | 1.516895 |
| C23 | H34 | 1.087600 |
| C25 | H36 | 1.088672 |
| C25 | C26 | 1.511198 |
| C25 | H35 | 1.090672 |
| C26 | H39 | 1.089781 |
| C26 | H37 | 1.090546 |
| C26 | H38 | 1.090769 |
Solvation input
| CPCM Dielectric | -0.03470207Eh |
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 | -2209.92810892 | Eh |
| Nuclear Repulsion | 2793.46206520 | Eh |
| Electronic Energy | -5003.39017412 | Eh |
| One Electron Energy | -8599.72702226 | Eh |
| Two Electron Energy | 3596.33684814 | Eh |
| Potential Energy | -4413.66616070 | Eh |
| Kinetic Energy | 2203.73805178 | Eh |
| Virial Ratio | 2.00280889 | |
| Dispersion correction | -0.020927681 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.34468 | -9.46915 | -2.12446 |
| y | 36.70493 | -33.51334 | 3.19159 |
| z | -17.18913 | 17.11877 | -0.07035 |
| μ [Debye] | 9.74691 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92810892 | Eh |
| Final Single Point Energy | -2209.9490366 | |
| CPCM Dielectric | -0.03470207 | Eh |
| Nuclear Repulsion | 2793.4620652 | Eh |
| Dispersion correction | -0.020927681 | Eh |
Report data
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