GENERAL INFO
| Title: | pyraflufen-ethyl_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362673 |
| 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 | 1.701984 |
| Cl2 | C20 | 1.722078 |
| F3 | C17 | 1.338045 |
| F4 | C23 | 1.344243 |
| F5 | C23 | 1.348343 |
| O6 | C22 | 1.403690 |
| O6 | C18 | 1.347221 |
| O7 | C23 | 1.372497 |
| O7 | C15 | 1.348532 |
| O8 | C24 | 1.318261 |
| O8 | C25 | 1.440862 |
| O9 | C24 | 1.202709 |
| N10 | N11 | 1.324758 |
| N10 | C21 | 1.445523 |
| N10 | C15 | 1.344282 |
| N11 | C12 | 1.323493 |
| C12 | C13 | 1.463545 |
| C12 | C14 | 1.403324 |
| C13 | C17 | 1.383062 |
| C13 | C16 | 1.394485 |
| C14 | C15 | 1.373836 |
| C16 | C18 | 1.386575 |
| C16 | H27 | 1.081643 |
| C17 | C19 | 1.380590 |
| C18 | C20 | 1.397031 |
| C19 | H28 | 1.082034 |
| C19 | C20 | 1.381857 |
| C21 | H31 | 1.086279 |
| C21 | H29 | 1.085618 |
| C21 | H30 | 1.088251 |
| C22 | C24 | 1.517503 |
| C22 | H32 | 1.092755 |
| C22 | H33 | 1.094046 |
| C23 | H34 | 1.087493 |
| C25 | C26 | 1.510981 |
| C25 | H35 | 1.088105 |
| C25 | H36 | 1.090576 |
| C26 | H38 | 1.088578 |
| C26 | H37 | 1.089813 |
| C26 | H39 | 1.090782 |
Solvation input
| CPCM Dielectric | -0.03436371Eh |
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 | -2209.92790494 | Eh |
| Nuclear Repulsion | 2800.61704316 | Eh |
| Electronic Energy | -5010.54494811 | Eh |
| One Electron Energy | -8613.85315173 | Eh |
| Two Electron Energy | 3603.30820362 | Eh |
| Potential Energy | -4413.67013578 | Eh |
| Kinetic Energy | 2203.74223084 | Eh |
| Virial Ratio | 2.00280690 | |
| Dispersion correction | -0.020964369 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.94471 | -6.58453 | -2.63982 |
| y | 37.07219 | -34.56760 | 2.50459 |
| z | 10.21457 | -10.61241 | -0.39784 |
| μ [Debye] | 9.30447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92790494 | Eh |
| Final Single Point Energy | -2209.94886931 | |
| CPCM Dielectric | -0.03436371 | Eh |
| Nuclear Repulsion | 2800.61704316 | Eh |
| Dispersion correction | -0.020964369 | Eh |
Report data
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