GENERAL INFO
| Title: | pyraflufen-ethyl_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362754 |
| 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 | 1.702074 |
| Cl2 | C20 | 1.722421 |
| F3 | C17 | 1.338619 |
| F4 | C23 | 1.349311 |
| F5 | C23 | 1.343797 |
| O6 | C22 | 1.401738 |
| O6 | C18 | 1.346594 |
| O7 | C15 | 1.349747 |
| O7 | C23 | 1.370303 |
| O8 | C24 | 1.319589 |
| O8 | C25 | 1.440227 |
| O9 | C24 | 1.202586 |
| N10 | C15 | 1.343885 |
| N10 | N11 | 1.324722 |
| N10 | C21 | 1.445534 |
| N11 | C12 | 1.323386 |
| C12 | C13 | 1.463850 |
| C12 | C14 | 1.404724 |
| C13 | C16 | 1.395957 |
| C13 | C17 | 1.383784 |
| C14 | C15 | 1.373191 |
| C16 | C18 | 1.386246 |
| C16 | H27 | 1.081827 |
| C17 | C19 | 1.380182 |
| C18 | C20 | 1.397733 |
| C19 | C20 | 1.381341 |
| C19 | H28 | 1.082061 |
| C21 | H30 | 1.087263 |
| C21 | H31 | 1.085976 |
| C21 | H29 | 1.088418 |
| C22 | H33 | 1.092313 |
| C22 | H32 | 1.094894 |
| C22 | C24 | 1.515528 |
| C23 | H34 | 1.087537 |
| C25 | H35 | 1.088746 |
| C25 | C26 | 1.510694 |
| C25 | H36 | 1.091148 |
| C26 | H37 | 1.090339 |
| C26 | H38 | 1.089356 |
| C26 | H39 | 1.090855 |
Solvation input
| CPCM Dielectric | -0.03450069Eh |
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 | -2209.92879818 | Eh |
| Nuclear Repulsion | 2742.39384258 | Eh |
| Electronic Energy | -4952.32264076 | Eh |
| One Electron Energy | -8497.65553563 | Eh |
| Two Electron Energy | 3545.33289487 | Eh |
| Potential Energy | -4413.65227002 | Eh |
| Kinetic Energy | 2203.72347184 | Eh |
| Virial Ratio | 2.00281584 | |
| Dispersion correction | -0.019052798 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.83415 | -17.60397 | -1.76981 |
| y | 40.93666 | -37.70560 | 3.23106 |
| z | -0.19470 | 0.83422 | 0.63952 |
| μ [Debye] | 9.50408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92879818 | Eh |
| Final Single Point Energy | -2209.94785098 | |
| CPCM Dielectric | -0.03450069 | Eh |
| Nuclear Repulsion | 2742.39384258 | Eh |
| Dispersion correction | -0.019052798 | Eh |
Report data
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