GENERAL INFO
| Title: | pyraflufen-ethyl_CONF196_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362741 |
| 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 | 1.706157 |
| Cl2 | C20 | 1.722471 |
| F3 | C17 | 1.337993 |
| F4 | C23 | 1.340827 |
| F5 | C23 | 1.342131 |
| O6 | C18 | 1.345747 |
| O6 | C22 | 1.403703 |
| O7 | C23 | 1.376267 |
| O7 | C15 | 1.343112 |
| O8 | C25 | 1.440952 |
| O8 | C24 | 1.314538 |
| O9 | C24 | 1.205084 |
| N10 | N11 | 1.326812 |
| N10 | C21 | 1.445630 |
| N10 | C15 | 1.341062 |
| N11 | C12 | 1.321486 |
| C12 | C13 | 1.463714 |
| C12 | C14 | 1.406581 |
| C13 | C16 | 1.395211 |
| C13 | C17 | 1.384478 |
| C14 | C15 | 1.373761 |
| C16 | C18 | 1.386827 |
| C16 | H27 | 1.081353 |
| C17 | C19 | 1.380116 |
| C18 | C20 | 1.396983 |
| C19 | H28 | 1.082064 |
| C19 | C20 | 1.381491 |
| C21 | H29 | 1.088176 |
| C21 | H30 | 1.085269 |
| C21 | H31 | 1.088273 |
| C22 | H33 | 1.094247 |
| C22 | H32 | 1.092344 |
| C22 | C24 | 1.515859 |
| C23 | H34 | 1.091374 |
| C25 | C26 | 1.510704 |
| C25 | H36 | 1.091052 |
| C25 | H35 | 1.088520 |
| C26 | H37 | 1.090233 |
| C26 | H39 | 1.090772 |
| C26 | H38 | 1.089355 |
Solvation input
| CPCM Dielectric | -0.03351679Eh |
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 | -2209.92650855 | Eh |
| Nuclear Repulsion | 2753.69832905 | Eh |
| Electronic Energy | -4963.62483760 | Eh |
| One Electron Energy | -8518.51213166 | Eh |
| Two Electron Energy | 3554.88729406 | Eh |
| Potential Energy | -4413.64991564 | Eh |
| Kinetic Energy | 2203.72340710 | Eh |
| Virial Ratio | 2.00281483 | |
| Dispersion correction | -0.019535248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.51506 | -14.82624 | -0.31118 |
| y | 16.82398 | -16.27866 | 0.54532 |
| z | 21.81609 | -20.32818 | 1.48790 |
| μ [Debye] | 4.10487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92650855 | Eh |
| Final Single Point Energy | -2209.9460438 | |
| CPCM Dielectric | -0.03351679 | Eh |
| Nuclear Repulsion | 2753.69832905 | Eh |
| Dispersion correction | -0.019535248 | Eh |
Report data
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