GENERAL INFO
| Title: | pyraflufen-ethyl_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362661 |
| 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 | 1.704318 |
| Cl2 | C20 | 1.722146 |
| F3 | C17 | 1.338358 |
| F4 | C23 | 1.334089 |
| F5 | C23 | 1.347784 |
| O6 | C18 | 1.347121 |
| O6 | C22 | 1.405591 |
| O7 | C15 | 1.345287 |
| O7 | C23 | 1.379201 |
| O8 | C25 | 1.440280 |
| O8 | C24 | 1.315771 |
| O9 | C24 | 1.204754 |
| N10 | C15 | 1.341616 |
| N10 | N11 | 1.324584 |
| N10 | C21 | 1.445992 |
| N11 | C12 | 1.323752 |
| C12 | C14 | 1.405574 |
| C12 | C13 | 1.463747 |
| C13 | C17 | 1.383748 |
| C13 | C16 | 1.395913 |
| C14 | C15 | 1.374726 |
| C16 | C18 | 1.386200 |
| C16 | H27 | 1.082071 |
| C17 | C19 | 1.380695 |
| C18 | C20 | 1.396978 |
| C19 | H28 | 1.082127 |
| C19 | C20 | 1.381550 |
| C21 | H30 | 1.086563 |
| C21 | H29 | 1.085618 |
| C21 | H31 | 1.088877 |
| C22 | H33 | 1.092679 |
| C22 | C24 | 1.517737 |
| C22 | H32 | 1.093578 |
| C23 | H34 | 1.091770 |
| C25 | H36 | 1.090176 |
| C25 | H35 | 1.088609 |
| C25 | C26 | 1.510482 |
| C26 | H38 | 1.090864 |
| C26 | H39 | 1.090238 |
| C26 | H37 | 1.090143 |
Solvation input
| CPCM Dielectric | -0.02866157Eh |
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 | -2209.92587227 | Eh |
| Nuclear Repulsion | 2796.51842896 | Eh |
| Electronic Energy | -5006.44430123 | Eh |
| One Electron Energy | -8604.49544007 | Eh |
| Two Electron Energy | 3598.05113884 | Eh |
| Potential Energy | -4413.65085415 | Eh |
| Kinetic Energy | 2203.72498188 | Eh |
| Virial Ratio | 2.00281382 | |
| Dispersion correction | -0.021594828 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.03367 | -13.49764 | -0.46397 |
| y | 26.40495 | -25.79808 | 0.60687 |
| z | -17.27152 | 16.85998 | -0.41153 |
| μ [Debye] | 2.20553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92587227 | Eh |
| Final Single Point Energy | -2209.94746709 | |
| CPCM Dielectric | -0.02866157 | Eh |
| Nuclear Repulsion | 2796.51842896 | Eh |
| Dispersion correction | -0.021594828 | Eh |
Report data
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