GENERAL INFO
| Title: | pyraflufen-ethyl_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362665 |
| 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 | 1.703620 |
| Cl2 | C20 | 1.722650 |
| F3 | C17 | 1.338755 |
| F4 | C23 | 1.342754 |
| F5 | C23 | 1.342281 |
| O6 | C22 | 1.404773 |
| O6 | C18 | 1.346145 |
| O7 | C15 | 1.342819 |
| O7 | C23 | 1.377241 |
| O8 | C24 | 1.315339 |
| O8 | C25 | 1.440299 |
| O9 | C24 | 1.204765 |
| N10 | N11 | 1.326301 |
| N10 | C15 | 1.341460 |
| N10 | C21 | 1.444898 |
| N11 | C12 | 1.322530 |
| C12 | C14 | 1.404682 |
| C12 | C13 | 1.463019 |
| C13 | C17 | 1.382867 |
| C13 | C16 | 1.394582 |
| C14 | C15 | 1.373353 |
| C16 | H27 | 1.082068 |
| C16 | C18 | 1.387318 |
| C17 | C19 | 1.379790 |
| C18 | C20 | 1.397390 |
| C19 | H28 | 1.081982 |
| C19 | C20 | 1.381794 |
| C21 | H29 | 1.085655 |
| C21 | H30 | 1.088738 |
| C21 | H31 | 1.087738 |
| C22 | H33 | 1.093922 |
| C22 | H32 | 1.092494 |
| C22 | C24 | 1.516977 |
| C23 | H34 | 1.091624 |
| C25 | H35 | 1.090710 |
| C25 | H36 | 1.088955 |
| C25 | C26 | 1.510989 |
| C26 | H38 | 1.090895 |
| C26 | H37 | 1.090566 |
| C26 | H39 | 1.090255 |
Solvation input
| CPCM Dielectric | -0.03185031Eh |
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 | -2209.92732306 | Eh |
| Nuclear Repulsion | 2781.19307121 | Eh |
| Electronic Energy | -4991.12039427 | Eh |
| One Electron Energy | -8573.80852158 | Eh |
| Two Electron Energy | 3582.68812731 | Eh |
| Potential Energy | -4413.65601190 | Eh |
| Kinetic Energy | 2203.72868884 | Eh |
| Virial Ratio | 2.00281279 | |
| Dispersion correction | -0.021144461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.19509 | -14.51908 | -0.32399 |
| y | 32.63753 | -31.63099 | 1.00654 |
| z | 12.00636 | -10.80026 | 1.20610 |
| μ [Debye] | 4.07701 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92732306 | Eh |
| Final Single Point Energy | -2209.94846752 | |
| CPCM Dielectric | -0.03185031 | Eh |
| Nuclear Repulsion | 2781.19307121 | Eh |
| Dispersion correction | -0.021144461 | Eh |
Report data
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