GENERAL INFO
| Title: | pyraflufen-ethyl_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362755 |
| 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 | 1.701900 |
| Cl2 | C20 | 1.722402 |
| F3 | C17 | 1.338321 |
| F4 | C23 | 1.344279 |
| F5 | C23 | 1.347478 |
| O6 | C22 | 1.403661 |
| O6 | C18 | 1.345798 |
| O7 | C23 | 1.371575 |
| O7 | C15 | 1.348884 |
| O8 | C25 | 1.441144 |
| O8 | C24 | 1.314754 |
| O9 | C24 | 1.205087 |
| N10 | C21 | 1.445155 |
| N10 | N11 | 1.324299 |
| N10 | C15 | 1.344162 |
| N11 | C12 | 1.323437 |
| C12 | C13 | 1.464251 |
| C12 | C14 | 1.404781 |
| C13 | C17 | 1.383870 |
| C13 | C16 | 1.395502 |
| C14 | C15 | 1.374083 |
| C16 | C18 | 1.386745 |
| C16 | H27 | 1.082034 |
| C17 | C19 | 1.380049 |
| C18 | C20 | 1.397386 |
| C19 | H28 | 1.082088 |
| C19 | C20 | 1.381233 |
| C21 | H31 | 1.085733 |
| C21 | H29 | 1.085830 |
| C21 | H30 | 1.087954 |
| C22 | H33 | 1.094830 |
| C22 | H32 | 1.092281 |
| C22 | C24 | 1.516033 |
| C23 | H34 | 1.087522 |
| C25 | H35 | 1.090505 |
| C25 | C26 | 1.510714 |
| C25 | H36 | 1.088307 |
| C26 | H37 | 1.090897 |
| C26 | H39 | 1.089863 |
| C26 | H38 | 1.089456 |
Solvation input
| CPCM Dielectric | -0.03144508Eh |
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 | -2209.92753377 | Eh |
| Nuclear Repulsion | 2805.03744974 | Eh |
| Electronic Energy | -5014.96498351 | Eh |
| One Electron Energy | -8622.34270114 | Eh |
| Two Electron Energy | 3607.37771763 | Eh |
| Potential Energy | -4413.65999198 | Eh |
| Kinetic Energy | 2203.73245821 | Eh |
| Virial Ratio | 2.00281117 | |
| Dispersion correction | -0.021238169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.94803 | -9.70512 | -1.75710 |
| y | 29.87042 | -28.91480 | 0.95561 |
| z | 18.37314 | -17.23815 | 1.13499 |
| μ [Debye] | 5.84547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92753377 | Eh |
| Final Single Point Energy | -2209.94877194 | |
| CPCM Dielectric | -0.03144508 | Eh |
| Nuclear Repulsion | 2805.03744974 | Eh |
| Dispersion correction | -0.021238169 | Eh |
Report data
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