GENERAL INFO
| Title: | pyraflufen-ethyl_CONF151_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362751 |
| 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 | 1.704148 |
| Cl2 | C20 | 1.722404 |
| F3 | C17 | 1.338980 |
| F4 | C23 | 1.334893 |
| F5 | C23 | 1.347563 |
| O6 | C18 | 1.346855 |
| O6 | C22 | 1.403073 |
| O7 | C15 | 1.345145 |
| O7 | C23 | 1.378365 |
| O8 | C25 | 1.440986 |
| O8 | C24 | 1.318897 |
| O9 | C24 | 1.202588 |
| N10 | C15 | 1.342442 |
| N10 | C21 | 1.445772 |
| N10 | N11 | 1.325535 |
| N11 | C12 | 1.323165 |
| C12 | C13 | 1.463164 |
| C12 | C14 | 1.403527 |
| C13 | C16 | 1.394315 |
| C13 | C17 | 1.383503 |
| C14 | C15 | 1.374582 |
| C16 | C18 | 1.386681 |
| C16 | H27 | 1.081922 |
| C17 | C19 | 1.380047 |
| C18 | C20 | 1.397090 |
| C19 | C20 | 1.382027 |
| C19 | H28 | 1.082002 |
| C21 | H31 | 1.085925 |
| C21 | H29 | 1.089138 |
| C21 | H30 | 1.086207 |
| C22 | H33 | 1.094440 |
| C22 | H32 | 1.092550 |
| C22 | C24 | 1.517307 |
| C23 | H34 | 1.091769 |
| C25 | H36 | 1.090568 |
| C25 | C26 | 1.511665 |
| C25 | H35 | 1.088431 |
| C26 | H39 | 1.089100 |
| C26 | H38 | 1.090489 |
| C26 | H37 | 1.090913 |
Solvation input
| CPCM Dielectric | -0.03226723Eh |
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 | -2209.92778349 | Eh |
| Nuclear Repulsion | 2769.75517508 | Eh |
| Electronic Energy | -4979.68295856 | Eh |
| One Electron Energy | -8551.23780844 | Eh |
| Two Electron Energy | 3571.55484987 | Eh |
| Potential Energy | -4413.65099038 | Eh |
| Kinetic Energy | 2203.72320689 | Eh |
| Virial Ratio | 2.00281550 | |
| Dispersion correction | -0.020985822 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.44362 | -11.44243 | -0.99880 |
| y | 37.75554 | -35.89129 | 1.86425 |
| z | -7.98226 | 6.50439 | -1.47787 |
| μ [Debye] | 6.55821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92778349 | Eh |
| Final Single Point Energy | -2209.94876931 | |
| CPCM Dielectric | -0.03226723 | Eh |
| Nuclear Repulsion | 2769.75517508 | Eh |
| Dispersion correction | -0.020985822 | Eh |
Report data
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