GENERAL INFO
| Title: | pyraflufen-ethyl_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/287195 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13Cl2F3N2O4 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.706283 |
| Cl2 | C20 | 1.722520 |
| F3 | C17 | 1.337555 |
| F4 | C23 | 1.348623 |
| F5 | C23 | 1.334729 |
| O6 | C22 | 1.403687 |
| O6 | C18 | 1.345436 |
| O7 | C23 | 1.377824 |
| O7 | C15 | 1.344975 |
| O8 | C25 | 1.441142 |
| O8 | C24 | 1.314389 |
| O9 | C24 | 1.205233 |
| N10 | C21 | 1.446617 |
| N10 | C15 | 1.342348 |
| N10 | N11 | 1.324802 |
| N11 | C12 | 1.323173 |
| C12 | C13 | 1.462447 |
| C12 | C14 | 1.406309 |
| C13 | C16 | 1.395457 |
| C13 | C17 | 1.386031 |
| C14 | C15 | 1.372588 |
| C16 | C18 | 1.386531 |
| C16 | H27 | 1.081451 |
| C17 | C19 | 1.379738 |
| C18 | C20 | 1.396575 |
| C19 | C20 | 1.381375 |
| C19 | H28 | 1.082074 |
| C21 | H30 | 1.087915 |
| C21 | H31 | 1.087303 |
| C21 | H29 | 1.085041 |
| C22 | C24 | 1.516116 |
| C22 | H32 | 1.094324 |
| C22 | H33 | 1.092300 |
| C23 | H34 | 1.092109 |
| C25 | C26 | 1.510087 |
| C25 | H35 | 1.090640 |
| C25 | H36 | 1.088569 |
| C26 | H39 | 1.090816 |
| C26 | H38 | 1.090233 |
| C26 | H37 | 1.090082 |
Solvation input
| CPCM Dielectric | -0.03145902Eh |
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 | -2209.92660464 | Eh |
| Nuclear Repulsion | 2786.59841560 | Eh |
| Electronic Energy | -4996.52502024 | Eh |
| One Electron Energy | -8584.34896372 | Eh |
| Two Electron Energy | 3587.82394348 | Eh |
| Potential Energy | -4413.64832201 | Eh |
| Kinetic Energy | 2203.72171737 | Eh |
| Virial Ratio | 2.00281564 | |
| Dispersion correction | -0.020745742 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.94124 | -10.50757 | -0.56633 |
| y | 13.50179 | -13.21049 | 0.29130 |
| z | -4.04500 | 4.04721 | 0.00220 |
| μ [Debye] | 1.61877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92660464 | Eh |
| CPCM Dielectric | -0.03145902 | Eh |
| Nuclear Repulsion | 2786.5984156 | Eh |
| Dispersion correction | -0.020745742 | Eh |
Report data
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