GENERAL INFO
| Title: | pyraflufen-ethyl_CONF177_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362745 |
| 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 | 1.704226 |
| Cl2 | C20 | 1.722328 |
| F3 | C17 | 1.339036 |
| F4 | C23 | 1.339351 |
| F5 | C23 | 1.345692 |
| O6 | C18 | 1.345944 |
| O6 | C22 | 1.403788 |
| O7 | C15 | 1.343172 |
| O7 | C23 | 1.376398 |
| O8 | C25 | 1.440535 |
| O8 | C24 | 1.314576 |
| O9 | C24 | 1.205334 |
| N10 | N11 | 1.326795 |
| N10 | C15 | 1.341661 |
| N10 | C21 | 1.444932 |
| N11 | C12 | 1.321605 |
| C12 | C13 | 1.463813 |
| C12 | C14 | 1.405142 |
| C13 | C16 | 1.394716 |
| C13 | C17 | 1.383091 |
| C14 | C15 | 1.374753 |
| C16 | C18 | 1.387281 |
| C16 | H27 | 1.081979 |
| C17 | C19 | 1.379712 |
| C18 | C20 | 1.397387 |
| C19 | H28 | 1.081921 |
| C19 | C20 | 1.381557 |
| C21 | H30 | 1.085523 |
| C21 | H31 | 1.088003 |
| C21 | H29 | 1.088822 |
| C22 | H32 | 1.094218 |
| C22 | C24 | 1.515392 |
| C22 | H33 | 1.092324 |
| C23 | H34 | 1.092120 |
| C25 | H35 | 1.090821 |
| C25 | C26 | 1.510013 |
| C25 | H36 | 1.088531 |
| C26 | H38 | 1.089485 |
| C26 | H37 | 1.090710 |
| C26 | H39 | 1.090167 |
Solvation input
| CPCM Dielectric | -0.03254270Eh |
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 | -2209.92703581 | Eh |
| Nuclear Repulsion | 2738.57687553 | Eh |
| Electronic Energy | -4948.50391134 | Eh |
| One Electron Energy | -8488.64838511 | Eh |
| Two Electron Energy | 3540.14447376 | Eh |
| Potential Energy | -4413.65113553 | Eh |
| Kinetic Energy | 2203.72409972 | Eh |
| Virial Ratio | 2.00281475 | |
| Dispersion correction | -0.019302875 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.41798 | -20.84540 | -0.42742 |
| y | 31.07714 | -30.49389 | 0.58325 |
| z | -24.24461 | 22.66365 | -1.58097 |
| μ [Debye] | 4.41888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92703581 | Eh |
| Final Single Point Energy | -2209.94633869 | |
| CPCM Dielectric | -0.0325427 | Eh |
| Nuclear Repulsion | 2738.57687553 | Eh |
| Dispersion correction | -0.019302875 | Eh |
Report data
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