GENERAL INFO
| Title: | pyraflufen-ethyl_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362650 |
| 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 | 1.705331 |
| Cl2 | C20 | 1.722420 |
| F3 | C17 | 1.337753 |
| F4 | C23 | 1.334222 |
| F5 | C23 | 1.348930 |
| O6 | C18 | 1.346007 |
| O6 | C22 | 1.403782 |
| O7 | C15 | 1.345454 |
| O7 | C23 | 1.378362 |
| O8 | C24 | 1.315221 |
| O8 | C25 | 1.440264 |
| O9 | C24 | 1.205233 |
| N10 | C15 | 1.343234 |
| N10 | N11 | 1.325135 |
| N10 | C21 | 1.445300 |
| N11 | C12 | 1.322428 |
| C12 | C13 | 1.463421 |
| C12 | C14 | 1.404766 |
| C13 | C17 | 1.384780 |
| C13 | C16 | 1.395051 |
| C14 | C15 | 1.373227 |
| C16 | H27 | 1.081623 |
| C16 | C18 | 1.387409 |
| C17 | C19 | 1.379834 |
| C18 | C20 | 1.396668 |
| C19 | C20 | 1.381626 |
| C19 | H28 | 1.082134 |
| C21 | H29 | 1.085604 |
| C21 | H30 | 1.087961 |
| C21 | H31 | 1.085557 |
| C22 | C24 | 1.516474 |
| C22 | H33 | 1.092547 |
| C22 | H32 | 1.094595 |
| C23 | H34 | 1.091637 |
| C25 | C26 | 1.510702 |
| C25 | H36 | 1.090573 |
| C25 | H35 | 1.088503 |
| C26 | H38 | 1.090456 |
| C26 | H39 | 1.089900 |
| C26 | H37 | 1.090801 |
Solvation input
| CPCM Dielectric | -0.03119470Eh |
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 | -2209.92726823 | Eh |
| Nuclear Repulsion | 2797.83116807 | Eh |
| Electronic Energy | -5007.75843631 | Eh |
| One Electron Energy | -8606.62879505 | Eh |
| Two Electron Energy | 3598.87035875 | Eh |
| Potential Energy | -4413.64951670 | Eh |
| Kinetic Energy | 2203.72224847 | Eh |
| Virial Ratio | 2.00281570 | |
| Dispersion correction | -0.021104740 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.20680 | -5.82968 | -0.62288 |
| y | 11.97712 | -11.53552 | 0.44160 |
| z | -20.11955 | 19.20110 | -0.91844 |
| μ [Debye] | 3.03585 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92726823 | Eh |
| Final Single Point Energy | -2209.94837297 | |
| CPCM Dielectric | -0.0311947 | Eh |
| Nuclear Repulsion | 2797.83116807 | Eh |
| Dispersion correction | -0.021104740 | Eh |
Report data
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