GENERAL INFO
| Title: | pyraflufen-ethyl_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362681 |
| 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 | 1.704680 |
| Cl2 | C20 | 1.722601 |
| F3 | C17 | 1.337474 |
| F4 | C23 | 1.344693 |
| F5 | C23 | 1.348487 |
| O6 | C22 | 1.402470 |
| O6 | C18 | 1.346663 |
| O7 | C15 | 1.348579 |
| O7 | C23 | 1.372778 |
| O8 | C25 | 1.440190 |
| O8 | C24 | 1.318698 |
| O9 | C24 | 1.202596 |
| N10 | C15 | 1.343678 |
| N10 | N11 | 1.324257 |
| N10 | C21 | 1.445068 |
| N11 | C12 | 1.323212 |
| C12 | C13 | 1.463432 |
| C12 | C14 | 1.406438 |
| C13 | C16 | 1.395282 |
| C13 | C17 | 1.385801 |
| C14 | C15 | 1.373198 |
| C16 | H27 | 1.080501 |
| C16 | C18 | 1.386740 |
| C17 | C19 | 1.380183 |
| C18 | C20 | 1.396383 |
| C19 | C20 | 1.381752 |
| C19 | H28 | 1.082211 |
| C21 | H29 | 1.085860 |
| C21 | H31 | 1.086441 |
| C21 | H30 | 1.088378 |
| C22 | C24 | 1.516044 |
| C22 | H32 | 1.093359 |
| C22 | H33 | 1.094985 |
| C23 | H34 | 1.087524 |
| C25 | C26 | 1.508958 |
| C25 | H36 | 1.088665 |
| C25 | H35 | 1.090908 |
| C26 | H38 | 1.090700 |
| C26 | H39 | 1.089636 |
| C26 | H37 | 1.090254 |
Solvation input
| CPCM Dielectric | -0.03447249Eh |
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 | -2209.92784800 | Eh |
| Nuclear Repulsion | 2783.57576816 | Eh |
| Electronic Energy | -4993.50361616 | Eh |
| One Electron Energy | -8579.53369951 | Eh |
| Two Electron Energy | 3586.03008335 | Eh |
| Potential Energy | -4413.65088485 | Eh |
| Kinetic Energy | 2203.72303685 | Eh |
| Virial Ratio | 2.00281560 | |
| Dispersion correction | -0.019666649 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.21182 | -2.49351 | -2.70533 |
| y | 23.43362 | -21.89441 | 1.53921 |
| z | 7.94184 | -9.12352 | -1.18168 |
| μ [Debye] | 8.46245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.927848 | Eh |
| Final Single Point Energy | -2209.94751465 | |
| CPCM Dielectric | -0.03447249 | Eh |
| Nuclear Repulsion | 2783.57576816 | Eh |
| Dispersion correction | -0.019666649 | Eh |
Report data
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