GENERAL INFO
| Title: | pyraflufen-ethyl_CONF252_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362723 |
| 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 | 1.707063 |
| Cl2 | C20 | 1.721880 |
| F3 | C17 | 1.337580 |
| F4 | C23 | 1.349012 |
| F5 | C23 | 1.335805 |
| O6 | C18 | 1.346151 |
| O6 | C22 | 1.403626 |
| O7 | C15 | 1.345793 |
| O7 | C23 | 1.377440 |
| O8 | C25 | 1.440872 |
| O8 | C24 | 1.313963 |
| O9 | C24 | 1.205087 |
| N10 | N11 | 1.325099 |
| N10 | C21 | 1.446244 |
| N10 | C15 | 1.342193 |
| N11 | C12 | 1.323028 |
| C12 | C14 | 1.407479 |
| C12 | C13 | 1.463793 |
| C13 | C16 | 1.396055 |
| C13 | C17 | 1.386031 |
| C14 | C15 | 1.372977 |
| C16 | C18 | 1.386606 |
| C16 | H27 | 1.080500 |
| C17 | C19 | 1.380451 |
| C18 | C20 | 1.396536 |
| C19 | H28 | 1.082156 |
| C19 | C20 | 1.381496 |
| C21 | H31 | 1.085394 |
| C21 | H30 | 1.086921 |
| C21 | H29 | 1.088506 |
| C22 | H33 | 1.092742 |
| C22 | C24 | 1.515471 |
| C22 | H32 | 1.094291 |
| C23 | H34 | 1.092370 |
| C25 | H36 | 1.092499 |
| C25 | H35 | 1.092206 |
| C25 | C26 | 1.506731 |
| C26 | H38 | 1.090319 |
| C26 | H39 | 1.091206 |
| C26 | H37 | 1.091312 |
Solvation input
| CPCM Dielectric | -0.03147735Eh |
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 | -2209.92742513 | Eh |
| Nuclear Repulsion | 2756.41241528 | Eh |
| Electronic Energy | -4966.33984042 | Eh |
| One Electron Energy | -8523.94406938 | Eh |
| Two Electron Energy | 3557.60422896 | Eh |
| Potential Energy | -4413.62888288 | Eh |
| Kinetic Energy | 2203.70145775 | Eh |
| Virial Ratio | 2.00282523 | |
| Dispersion correction | -0.019656752 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.78843 | -15.23822 | -0.44979 |
| y | 10.89810 | -10.95171 | -0.05361 |
| z | -23.59298 | 22.98574 | -0.60724 |
| μ [Debye] | 1.92560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92742513 | Eh |
| Final Single Point Energy | -2209.94708188 | |
| CPCM Dielectric | -0.03147735 | Eh |
| Nuclear Repulsion | 2756.41241528 | Eh |
| Dispersion correction | -0.019656752 | Eh |
Report data
This HTML file
