GENERAL INFO
| Title: | pyraflufen-ethyl_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362743 |
| 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 | 1.701927 |
| Cl2 | C20 | 1.722629 |
| F3 | C17 | 1.338835 |
| F4 | C23 | 1.344280 |
| F5 | C23 | 1.348416 |
| O6 | C22 | 1.404021 |
| O6 | C18 | 1.346200 |
| O7 | C23 | 1.372370 |
| O7 | C15 | 1.348655 |
| O8 | C25 | 1.440322 |
| O8 | C24 | 1.315459 |
| O9 | C24 | 1.205227 |
| N10 | C15 | 1.344619 |
| N10 | N11 | 1.326319 |
| N10 | C21 | 1.445030 |
| N11 | C12 | 1.321660 |
| C12 | C13 | 1.463720 |
| C12 | C14 | 1.402570 |
| C13 | C17 | 1.383073 |
| C13 | C16 | 1.393582 |
| C14 | C15 | 1.372637 |
| C16 | C18 | 1.388196 |
| C16 | H27 | 1.081942 |
| C17 | C19 | 1.379385 |
| C18 | C20 | 1.397600 |
| C19 | C20 | 1.381858 |
| C19 | H28 | 1.081982 |
| C21 | H30 | 1.088020 |
| C21 | H31 | 1.085798 |
| C21 | H29 | 1.085653 |
| C22 | C24 | 1.516472 |
| C22 | H32 | 1.092751 |
| C22 | H33 | 1.094369 |
| C23 | H34 | 1.087603 |
| C25 | H36 | 1.088477 |
| C25 | C26 | 1.510168 |
| C25 | H35 | 1.090450 |
| C26 | H37 | 1.090786 |
| C26 | H39 | 1.090454 |
| C26 | H38 | 1.090154 |
Solvation input
| CPCM Dielectric | -0.03178360Eh |
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 | -2209.92781238 | Eh |
| Nuclear Repulsion | 2817.32107091 | Eh |
| Electronic Energy | -5027.24888329 | Eh |
| One Electron Energy | -8646.83471303 | Eh |
| Two Electron Energy | 3619.58582975 | Eh |
| Potential Energy | -4413.66339392 | Eh |
| Kinetic Energy | 2203.73558154 | Eh |
| Virial Ratio | 2.00280988 | |
| Dispersion correction | -0.021266535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.02195 | -9.67667 | -1.65472 |
| y | 21.10330 | -20.07568 | 1.02762 |
| z | -18.84381 | 18.16091 | -0.68291 |
| μ [Debye] | 5.24650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92781238 | Eh |
| Final Single Point Energy | -2209.94907891 | |
| CPCM Dielectric | -0.0317836 | Eh |
| Nuclear Repulsion | 2817.32107091 | Eh |
| Dispersion correction | -0.021266535 | Eh |
Report data
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