GENERAL INFO
| Title: | pyraflufen-ethyl_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362768 |
| 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 | 1.701356 |
| Cl2 | C20 | 1.722197 |
| F3 | C17 | 1.338691 |
| F4 | C23 | 1.348069 |
| F5 | C23 | 1.343966 |
| O6 | C18 | 1.346676 |
| O6 | C22 | 1.402680 |
| O7 | C15 | 1.348578 |
| O7 | C23 | 1.372425 |
| O8 | C24 | 1.317928 |
| O8 | C25 | 1.440844 |
| O9 | C24 | 1.202752 |
| N10 | N11 | 1.324860 |
| N10 | C21 | 1.445471 |
| N10 | C15 | 1.344299 |
| N11 | C12 | 1.323397 |
| C12 | C13 | 1.463869 |
| C12 | C14 | 1.403202 |
| C13 | C17 | 1.383651 |
| C13 | C16 | 1.394541 |
| C14 | C15 | 1.374300 |
| C16 | C18 | 1.386342 |
| C16 | H27 | 1.081775 |
| C17 | C19 | 1.380366 |
| C18 | C20 | 1.396897 |
| C19 | C20 | 1.381626 |
| C19 | H28 | 1.082027 |
| C21 | H29 | 1.086570 |
| C21 | H30 | 1.088749 |
| C21 | H31 | 1.086330 |
| C22 | C24 | 1.516602 |
| C22 | H32 | 1.094381 |
| C22 | H33 | 1.092834 |
| C23 | H34 | 1.087397 |
| C25 | H35 | 1.088671 |
| C25 | C26 | 1.509529 |
| C25 | H36 | 1.091017 |
| C26 | H38 | 1.090327 |
| C26 | H39 | 1.089560 |
| C26 | H37 | 1.090858 |
Solvation input
| CPCM Dielectric | -0.03473035Eh |
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 | -2209.92823196 | Eh |
| Nuclear Repulsion | 2763.48799012 | Eh |
| Electronic Energy | -4973.41622208 | Eh |
| One Electron Energy | -8539.75682401 | Eh |
| Two Electron Energy | 3566.34060193 | Eh |
| Potential Energy | -4413.66374000 | Eh |
| Kinetic Energy | 2203.73550803 | Eh |
| Virial Ratio | 2.00281010 | |
| Dispersion correction | -0.019485024 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.55186 | -13.92817 | -2.37631 |
| y | 34.79040 | -32.14030 | 2.65010 |
| z | -23.63243 | 22.91551 | -0.71691 |
| μ [Debye] | 9.22916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92823196 | Eh |
| Final Single Point Energy | -2209.94771699 | |
| CPCM Dielectric | -0.03473035 | Eh |
| Nuclear Repulsion | 2763.48799012 | Eh |
| Dispersion correction | -0.019485024 | Eh |
Report data
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