GENERAL INFO
| Title: | pyraflufen-ethyl_CONF311_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362705 |
| 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 | 1.704205 |
| Cl2 | C20 | 1.722403 |
| F3 | C17 | 1.338189 |
| F4 | C23 | 1.334549 |
| F5 | C23 | 1.349096 |
| O6 | C18 | 1.345896 |
| O6 | C22 | 1.401379 |
| O7 | C23 | 1.378317 |
| O7 | C15 | 1.345540 |
| O8 | C25 | 1.440391 |
| O8 | C24 | 1.318591 |
| O9 | C24 | 1.202607 |
| N10 | N11 | 1.326027 |
| N10 | C21 | 1.446247 |
| N10 | C15 | 1.341791 |
| N11 | C12 | 1.322661 |
| C12 | C13 | 1.463437 |
| C12 | C14 | 1.404663 |
| C13 | C17 | 1.382926 |
| C13 | C16 | 1.394432 |
| C14 | C15 | 1.373604 |
| C16 | C18 | 1.386877 |
| C16 | H27 | 1.081578 |
| C17 | C19 | 1.379859 |
| C18 | C20 | 1.397715 |
| C19 | C20 | 1.381382 |
| C19 | H28 | 1.082011 |
| C21 | H31 | 1.085350 |
| C21 | H30 | 1.088701 |
| C21 | H29 | 1.087048 |
| C22 | H32 | 1.092663 |
| C22 | H33 | 1.094708 |
| C22 | C24 | 1.515447 |
| C23 | H34 | 1.091553 |
| C25 | H35 | 1.090908 |
| C25 | C26 | 1.509914 |
| C25 | H36 | 1.088677 |
| C26 | H38 | 1.089750 |
| C26 | H37 | 1.090790 |
| C26 | H39 | 1.090382 |
Solvation input
| CPCM Dielectric | -0.03208065Eh |
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 | -2209.92804863 | Eh |
| Nuclear Repulsion | 2733.71765772 | Eh |
| Electronic Energy | -4943.64570634 | Eh |
| One Electron Energy | -8479.26709976 | Eh |
| Two Electron Energy | 3535.62139341 | Eh |
| Potential Energy | -4413.66002012 | Eh |
| Kinetic Energy | 2203.73197150 | Eh |
| Virial Ratio | 2.00281163 | |
| Dispersion correction | -0.018955595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.85567 | -14.69430 | -0.83862 |
| y | 25.98374 | -24.55387 | 1.42987 |
| z | -25.58075 | 23.32841 | -2.25234 |
| μ [Debye] | 7.10835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92804863 | Eh |
| Final Single Point Energy | -2209.94700422 | |
| CPCM Dielectric | -0.03208065 | Eh |
| Nuclear Repulsion | 2733.71765772 | Eh |
| Dispersion correction | -0.018955595 | Eh |
Report data
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