GENERAL INFO
| Title: | pyraflufen-ethyl_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362737 |
| 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 | 1.704288 |
| Cl2 | C20 | 1.722258 |
| F3 | C17 | 1.338166 |
| F4 | C23 | 1.344262 |
| F5 | C23 | 1.348574 |
| O6 | C22 | 1.404323 |
| O6 | C18 | 1.346537 |
| O7 | C15 | 1.348955 |
| O7 | C23 | 1.370148 |
| O8 | C24 | 1.313976 |
| O8 | C25 | 1.439895 |
| O9 | C24 | 1.204917 |
| N10 | N11 | 1.324531 |
| N10 | C21 | 1.445194 |
| N10 | C15 | 1.343986 |
| N11 | C12 | 1.322532 |
| C12 | C14 | 1.406132 |
| C12 | C13 | 1.463336 |
| C13 | C16 | 1.395161 |
| C13 | C17 | 1.386331 |
| C14 | C15 | 1.372363 |
| C16 | C18 | 1.386748 |
| C16 | H27 | 1.081469 |
| C17 | C19 | 1.379941 |
| C18 | C20 | 1.395859 |
| C19 | H28 | 1.081979 |
| C19 | C20 | 1.381528 |
| C21 | H31 | 1.088455 |
| C21 | H30 | 1.086124 |
| C21 | H29 | 1.086088 |
| C22 | H32 | 1.093948 |
| C22 | C24 | 1.516740 |
| C22 | H33 | 1.092650 |
| C23 | H34 | 1.087403 |
| C25 | C26 | 1.506237 |
| C25 | H35 | 1.091500 |
| C25 | H36 | 1.091613 |
| C26 | H38 | 1.090003 |
| C26 | H39 | 1.090329 |
| C26 | H37 | 1.090382 |
Solvation input
| CPCM Dielectric | -0.03274478Eh |
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 | -2209.92779470 | Eh |
| Nuclear Repulsion | 2831.82867768 | Eh |
| Electronic Energy | -5041.75647238 | Eh |
| One Electron Energy | -8675.90419412 | Eh |
| Two Electron Energy | 3634.14772174 | Eh |
| Potential Energy | -4413.66087917 | Eh |
| Kinetic Energy | 2203.73308447 | Eh |
| Virial Ratio | 2.00281101 | |
| Dispersion correction | -0.021282163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.58202 | -8.32907 | -1.74705 |
| y | 7.69526 | -7.60692 | 0.08834 |
| z | -7.85880 | 7.23512 | -0.62368 |
| μ [Debye] | 4.72047 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.9277947 | Eh |
| Final Single Point Energy | -2209.94907686 | |
| CPCM Dielectric | -0.03274478 | Eh |
| Nuclear Repulsion | 2831.82867768 | Eh |
| Dispersion correction | -0.021282163 | Eh |
Report data
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