GENERAL INFO
| Title: | pyraflufen-ethyl_CONF322_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362701 |
| 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 | 1.702069 |
| Cl2 | C20 | 1.722263 |
| F3 | C17 | 1.338163 |
| F4 | C23 | 1.344140 |
| F5 | C23 | 1.348008 |
| O6 | C18 | 1.342679 |
| O6 | C22 | 1.405058 |
| O7 | C15 | 1.348396 |
| O7 | C23 | 1.372216 |
| O8 | C24 | 1.313208 |
| O8 | C25 | 1.441197 |
| O9 | C24 | 1.205558 |
| N10 | N11 | 1.324962 |
| N10 | C15 | 1.343615 |
| N10 | C21 | 1.445106 |
| N11 | C12 | 1.323116 |
| C12 | C14 | 1.404241 |
| C12 | C13 | 1.463093 |
| C13 | C16 | 1.395527 |
| C13 | C17 | 1.382871 |
| C14 | C15 | 1.373354 |
| C16 | C18 | 1.386994 |
| C16 | H27 | 1.081495 |
| C17 | C19 | 1.380612 |
| C18 | C20 | 1.398472 |
| C19 | C20 | 1.380809 |
| C19 | H28 | 1.082119 |
| C21 | H30 | 1.086374 |
| C21 | H31 | 1.086914 |
| C21 | H29 | 1.088933 |
| C22 | H32 | 1.095238 |
| C22 | C24 | 1.508181 |
| C22 | H33 | 1.097235 |
| C23 | H34 | 1.087532 |
| C25 | H36 | 1.088529 |
| C25 | H35 | 1.090902 |
| C25 | C26 | 1.510094 |
| C26 | H39 | 1.090812 |
| C26 | H38 | 1.090322 |
| C26 | H37 | 1.089475 |
Solvation input
| CPCM Dielectric | -0.03327391Eh |
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 | -2209.92745950 | Eh |
| Nuclear Repulsion | 2682.44080668 | Eh |
| Electronic Energy | -4892.36826619 | Eh |
| One Electron Energy | -8377.14584378 | Eh |
| Two Electron Energy | 3484.77757759 | Eh |
| Potential Energy | -4413.67270161 | Eh |
| Kinetic Energy | 2203.74524211 | Eh |
| Virial Ratio | 2.00280532 | |
| Dispersion correction | -0.018257489 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.51918 | -26.91351 | -1.39433 |
| y | 33.11141 | -31.99262 | 1.11879 |
| z | -17.96060 | 17.73276 | -0.22784 |
| μ [Debye] | 4.58071 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.9274595 | Eh |
| Final Single Point Energy | -2209.94571699 | |
| CPCM Dielectric | -0.03327391 | Eh |
| Nuclear Repulsion | 2682.44080668 | Eh |
| Dispersion correction | -0.018257489 | Eh |
Report data
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