GENERAL INFO
| Title: | pyraflufen-ethyl_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362680 |
| 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 | 1.706773 |
| Cl2 | C20 | 1.721316 |
| F3 | C17 | 1.336876 |
| F4 | C23 | 1.349121 |
| F5 | C23 | 1.344664 |
| O6 | C22 | 1.403603 |
| O6 | C18 | 1.347010 |
| O7 | C15 | 1.348728 |
| O7 | C23 | 1.371247 |
| O8 | C25 | 1.439962 |
| O8 | C24 | 1.319530 |
| O9 | C24 | 1.202732 |
| N10 | C15 | 1.343411 |
| N10 | N11 | 1.322875 |
| N10 | C21 | 1.445345 |
| N11 | C12 | 1.323486 |
| C12 | C13 | 1.463125 |
| C12 | C14 | 1.408543 |
| C13 | C16 | 1.395773 |
| C13 | C17 | 1.387509 |
| C14 | C15 | 1.372182 |
| C16 | H27 | 1.079374 |
| C16 | C18 | 1.386276 |
| C17 | C19 | 1.379952 |
| C18 | C20 | 1.395725 |
| C19 | C20 | 1.381457 |
| C19 | H28 | 1.082030 |
| C21 | H31 | 1.086149 |
| C21 | H29 | 1.088220 |
| C21 | H30 | 1.085921 |
| C22 | H32 | 1.094519 |
| C22 | C24 | 1.516680 |
| C22 | H33 | 1.092863 |
| C23 | H34 | 1.087346 |
| C25 | C26 | 1.509564 |
| C25 | H35 | 1.088938 |
| C25 | H36 | 1.090660 |
| C26 | H37 | 1.090651 |
| C26 | H39 | 1.089772 |
| C26 | H38 | 1.090355 |
Solvation input
| CPCM Dielectric | -0.03411717Eh |
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 | -2209.92717723 | Eh |
| Nuclear Repulsion | 2794.46858014 | Eh |
| Electronic Energy | -5004.39575736 | Eh |
| One Electron Energy | -8601.30262734 | Eh |
| Two Electron Energy | 3596.90686998 | Eh |
| Potential Energy | -4413.65786001 | Eh |
| Kinetic Energy | 2203.73068278 | Eh |
| Virial Ratio | 2.00281182 | |
| Dispersion correction | -0.019904076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56274 | -3.33260 | -2.76986 |
| y | 19.99215 | -18.21914 | 1.77301 |
| z | -11.57320 | 12.14485 | 0.57164 |
| μ [Debye] | 8.48460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92717723 | Eh |
| Final Single Point Energy | -2209.9470813 | |
| CPCM Dielectric | -0.03411717 | Eh |
| Nuclear Repulsion | 2794.46858014 | Eh |
| Dispersion correction | -0.019904076 | Eh |
Report data
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