GENERAL INFO
| Title: | pyraflufen-ethyl_CONF316_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362704 |
| 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 | 1.701858 |
| Cl2 | C20 | 1.722411 |
| F3 | C17 | 1.338835 |
| F4 | C23 | 1.343828 |
| F5 | C23 | 1.347750 |
| O6 | C18 | 1.342338 |
| O6 | C22 | 1.405131 |
| O7 | C15 | 1.348369 |
| O7 | C23 | 1.372198 |
| O8 | C24 | 1.313077 |
| O8 | C25 | 1.440789 |
| O9 | C24 | 1.205837 |
| N10 | N11 | 1.324743 |
| N10 | C15 | 1.344000 |
| N10 | C21 | 1.444890 |
| N11 | C12 | 1.323277 |
| C12 | C13 | 1.463744 |
| C12 | C14 | 1.403705 |
| C13 | C16 | 1.396214 |
| C13 | C17 | 1.383661 |
| C14 | C15 | 1.374057 |
| C16 | C18 | 1.386619 |
| C16 | H27 | 1.081858 |
| C17 | C19 | 1.380877 |
| C18 | C20 | 1.398320 |
| C19 | C20 | 1.380421 |
| C19 | H28 | 1.082069 |
| C21 | H29 | 1.086462 |
| C21 | H30 | 1.086844 |
| C21 | H31 | 1.088940 |
| C22 | H32 | 1.096987 |
| C22 | C24 | 1.509403 |
| C22 | H33 | 1.095264 |
| C23 | H34 | 1.087579 |
| C25 | C26 | 1.510070 |
| C25 | H36 | 1.090647 |
| C25 | H35 | 1.088629 |
| C26 | H38 | 1.090725 |
| C26 | H37 | 1.089664 |
| C26 | H39 | 1.090427 |
Solvation input
| CPCM Dielectric | -0.03323039Eh |
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 | -2209.92738227 | Eh |
| Nuclear Repulsion | 2680.18479700 | Eh |
| Electronic Energy | -4890.11217927 | Eh |
| One Electron Energy | -8372.59214760 | Eh |
| Two Electron Energy | 3482.47996833 | Eh |
| Potential Energy | -4413.65621455 | Eh |
| Kinetic Energy | 2203.72883228 | Eh |
| Virial Ratio | 2.00281276 | |
| Dispersion correction | -0.018305945 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.41683 | -26.79926 | -1.38243 |
| y | 33.10279 | -32.05244 | 1.05034 |
| z | -20.85736 | 20.40439 | -0.45297 |
| μ [Debye] | 4.56076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92738227 | Eh |
| Final Single Point Energy | -2209.94568821 | |
| CPCM Dielectric | -0.03323039 | Eh |
| Nuclear Repulsion | 2680.184797 | Eh |
| Dispersion correction | -0.018305945 | Eh |
Report data
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