GENERAL INFO
| Title: | pyraflufen-ethyl_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362693 |
| 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 | 1.704878 |
| Cl2 | C20 | 1.722089 |
| F3 | C17 | 1.337683 |
| F4 | C23 | 1.348118 |
| F5 | C23 | 1.344528 |
| O6 | C22 | 1.402499 |
| O6 | C18 | 1.349015 |
| O7 | C15 | 1.349625 |
| O7 | C23 | 1.371668 |
| O8 | C25 | 1.441294 |
| O8 | C24 | 1.318884 |
| O9 | C24 | 1.202091 |
| N10 | C15 | 1.344150 |
| N10 | C21 | 1.445057 |
| N10 | N11 | 1.323171 |
| N11 | C12 | 1.323147 |
| C12 | C13 | 1.463249 |
| C12 | C14 | 1.407450 |
| C13 | C17 | 1.388308 |
| C13 | C16 | 1.395074 |
| C14 | C15 | 1.373053 |
| C16 | C18 | 1.386239 |
| C16 | H27 | 1.080868 |
| C17 | C19 | 1.379503 |
| C18 | C20 | 1.394917 |
| C19 | H28 | 1.082193 |
| C19 | C20 | 1.382004 |
| C21 | H31 | 1.086447 |
| C21 | H30 | 1.086974 |
| C21 | H29 | 1.088896 |
| C22 | H33 | 1.094204 |
| C22 | C24 | 1.516273 |
| C22 | H32 | 1.092132 |
| C23 | H34 | 1.087682 |
| C25 | C26 | 1.511065 |
| C25 | H36 | 1.091081 |
| C25 | H35 | 1.088641 |
| C26 | H37 | 1.089158 |
| C26 | H38 | 1.090650 |
| C26 | H39 | 1.090345 |
Solvation input
| CPCM Dielectric | -0.03468871Eh |
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 | -2209.92682325 | Eh |
| Nuclear Repulsion | 2807.48083864 | Eh |
| Electronic Energy | -5017.40766189 | Eh |
| One Electron Energy | -8627.78836550 | Eh |
| Two Electron Energy | 3610.38070361 | Eh |
| Potential Energy | -4413.64731762 | Eh |
| Kinetic Energy | 2203.72049437 | Eh |
| Virial Ratio | 2.00281630 | |
| Dispersion correction | -0.020866344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.96457 | -3.59434 | -2.62977 |
| y | 17.08589 | -15.36515 | 1.72074 |
| z | 1.12571 | -1.89026 | -0.76455 |
| μ [Debye] | 8.22111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92682325 | Eh |
| Final Single Point Energy | -2209.94768959 | |
| CPCM Dielectric | -0.03468871 | Eh |
| Nuclear Repulsion | 2807.48083864 | Eh |
| Dispersion correction | -0.020866344 | Eh |
Report data
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