GENERAL INFO
| Title: | pyraflufen-ethyl_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362730 |
| 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 | 1.705423 |
| Cl2 | C20 | 1.721816 |
| F3 | C17 | 1.337137 |
| F4 | C23 | 1.344875 |
| F5 | C23 | 1.347541 |
| O6 | C18 | 1.346352 |
| O6 | C22 | 1.404146 |
| O7 | C15 | 1.348820 |
| O7 | C23 | 1.371803 |
| O8 | C25 | 1.440606 |
| O8 | C24 | 1.314820 |
| O9 | C24 | 1.204936 |
| N10 | N11 | 1.323797 |
| N10 | C21 | 1.445391 |
| N10 | C15 | 1.343798 |
| N11 | C12 | 1.323590 |
| C12 | C14 | 1.408480 |
| C12 | C13 | 1.463384 |
| C13 | C17 | 1.387224 |
| C13 | C16 | 1.396242 |
| C14 | C15 | 1.372610 |
| C16 | C18 | 1.386182 |
| C16 | H27 | 1.080384 |
| C17 | C19 | 1.380222 |
| C18 | C20 | 1.395606 |
| C19 | C20 | 1.381168 |
| C19 | H28 | 1.082203 |
| C21 | H31 | 1.085471 |
| C21 | H29 | 1.086120 |
| C21 | H30 | 1.088079 |
| C22 | H32 | 1.092499 |
| C22 | H33 | 1.093749 |
| C22 | C24 | 1.517789 |
| C23 | H34 | 1.087561 |
| C25 | H35 | 1.091474 |
| C25 | C26 | 1.506035 |
| C25 | H36 | 1.090651 |
| C26 | H38 | 1.089609 |
| C26 | H39 | 1.089797 |
| C26 | H37 | 1.089706 |
Solvation input
| CPCM Dielectric | -0.03201477Eh |
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 | -2209.92656983 | Eh |
| Nuclear Repulsion | 2830.15967821 | Eh |
| Electronic Energy | -5040.08624804 | Eh |
| One Electron Energy | -8672.66540811 | Eh |
| Two Electron Energy | 3632.57916007 | Eh |
| Potential Energy | -4413.65772808 | Eh |
| Kinetic Energy | 2203.73115826 | Eh |
| Virial Ratio | 2.00281133 | |
| Dispersion correction | -0.020988826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.84628 | -7.62690 | -1.78062 |
| y | 10.65003 | -10.36101 | 0.28903 |
| z | 0.38955 | -0.56180 | -0.17226 |
| μ [Debye] | 4.60606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92656983 | Eh |
| Final Single Point Energy | -2209.94755865 | |
| CPCM Dielectric | -0.03201477 | Eh |
| Nuclear Repulsion | 2830.15967821 | Eh |
| Dispersion correction | -0.020988826 | Eh |
Report data
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