GENERAL INFO
| Title: | pyraflufen-ethyl_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362746 |
| 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 | 1.702250 |
| Cl2 | C20 | 1.722760 |
| F3 | C17 | 1.338985 |
| F4 | C23 | 1.348236 |
| F5 | C23 | 1.344905 |
| O6 | C18 | 1.346087 |
| O6 | C22 | 1.403838 |
| O7 | C23 | 1.372526 |
| O7 | C15 | 1.348997 |
| O8 | C25 | 1.440452 |
| O8 | C24 | 1.315250 |
| O9 | C24 | 1.205211 |
| N10 | C21 | 1.445336 |
| N10 | N11 | 1.325513 |
| N10 | C15 | 1.345146 |
| N11 | C12 | 1.321724 |
| C12 | C13 | 1.464187 |
| C12 | C14 | 1.402459 |
| C13 | C16 | 1.393845 |
| C13 | C17 | 1.382985 |
| C14 | C15 | 1.373714 |
| C16 | C18 | 1.387534 |
| C16 | H27 | 1.082063 |
| C17 | C19 | 1.379849 |
| C18 | C20 | 1.397120 |
| C19 | C20 | 1.382003 |
| C19 | H28 | 1.082112 |
| C21 | H29 | 1.089195 |
| C21 | H30 | 1.086346 |
| C21 | H31 | 1.087134 |
| C22 | H33 | 1.094471 |
| C22 | H32 | 1.091997 |
| C22 | C24 | 1.517194 |
| C23 | H34 | 1.087658 |
| C25 | H35 | 1.090847 |
| C25 | C26 | 1.511959 |
| C25 | H36 | 1.088673 |
| C26 | H37 | 1.090344 |
| C26 | H39 | 1.090885 |
| C26 | H38 | 1.090290 |
Solvation input
| CPCM Dielectric | -0.03152008Eh |
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 | -2209.92781274 | Eh |
| Nuclear Repulsion | 2833.13202658 | Eh |
| Electronic Energy | -5043.05983932 | Eh |
| One Electron Energy | -8678.38436126 | Eh |
| Two Electron Energy | 3635.32452194 | Eh |
| Potential Energy | -4413.64520479 | Eh |
| Kinetic Energy | 2203.71739205 | Eh |
| Virial Ratio | 2.00281816 | |
| Dispersion correction | -0.021526522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.81929 | -4.72837 | -1.90908 |
| y | 18.36088 | -17.96252 | 0.39836 |
| z | -11.95790 | 11.54146 | -0.41644 |
| μ [Debye] | 5.06878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92781274 | Eh |
| Final Single Point Energy | -2209.94933926 | |
| CPCM Dielectric | -0.03152008 | Eh |
| Nuclear Repulsion | 2833.13202658 | Eh |
| Dispersion correction | -0.021526522 | Eh |
Report data
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