GENERAL INFO
| Title: | pyraflufen-ethyl_CONF304_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362709 |
| 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 | 1.701775 |
| Cl2 | C20 | 1.722326 |
| F3 | C17 | 1.338554 |
| F4 | C23 | 1.347744 |
| F5 | C23 | 1.343905 |
| O6 | C18 | 1.342621 |
| O6 | C22 | 1.405417 |
| O7 | C15 | 1.348738 |
| O7 | C23 | 1.372081 |
| O8 | C25 | 1.440569 |
| O8 | C24 | 1.313000 |
| O9 | C24 | 1.205570 |
| N10 | N11 | 1.325464 |
| N10 | C21 | 1.445020 |
| N10 | C15 | 1.344189 |
| N11 | C12 | 1.322577 |
| C12 | C13 | 1.463472 |
| C12 | C14 | 1.403368 |
| C13 | C16 | 1.395154 |
| C13 | C17 | 1.382662 |
| C14 | C15 | 1.372880 |
| C16 | C18 | 1.387236 |
| C16 | H27 | 1.081628 |
| C17 | C19 | 1.380491 |
| C18 | C20 | 1.398389 |
| C19 | C20 | 1.381061 |
| C19 | H28 | 1.082047 |
| C21 | H31 | 1.085275 |
| C21 | H29 | 1.087639 |
| C21 | H30 | 1.085257 |
| C22 | H33 | 1.097357 |
| C22 | H32 | 1.095234 |
| C22 | C24 | 1.508972 |
| C23 | H34 | 1.087379 |
| C25 | H36 | 1.088345 |
| C25 | H35 | 1.090752 |
| C25 | C26 | 1.509558 |
| C26 | H39 | 1.090778 |
| C26 | H37 | 1.089213 |
| C26 | H38 | 1.090182 |
Solvation input
| CPCM Dielectric | -0.03320308Eh |
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 | -2209.92721984 | Eh |
| Nuclear Repulsion | 2689.17122096 | Eh |
| Electronic Energy | -4899.09844080 | Eh |
| One Electron Energy | -8390.55178006 | Eh |
| Two Electron Energy | 3491.45333926 | Eh |
| Potential Energy | -4413.68180944 | Eh |
| Kinetic Energy | 2203.75458960 | Eh |
| Virial Ratio | 2.00280096 | |
| Dispersion correction | -0.018304214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.61684 | -23.14912 | -1.53228 |
| y | 28.65601 | -28.16658 | 0.48943 |
| z | -17.64689 | 17.21435 | -0.43254 |
| μ [Debye] | 4.23383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92721984 | Eh |
| Final Single Point Energy | -2209.94552405 | |
| CPCM Dielectric | -0.03320308 | Eh |
| Nuclear Repulsion | 2689.17122096 | Eh |
| Dispersion correction | -0.018304214 | Eh |
Report data
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