GENERAL INFO
| Title: | pyraflufen-ethyl_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362690 |
| 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 | 1.703908 |
| Cl2 | C20 | 1.722390 |
| F3 | C17 | 1.337544 |
| F4 | C23 | 1.346855 |
| F5 | C23 | 1.343594 |
| O6 | C22 | 1.403501 |
| O6 | C18 | 1.345649 |
| O7 | C15 | 1.348095 |
| O7 | C23 | 1.373963 |
| O8 | C24 | 1.314423 |
| O8 | C25 | 1.441791 |
| O9 | C24 | 1.205318 |
| N10 | N11 | 1.324444 |
| N10 | C21 | 1.444995 |
| N10 | C15 | 1.343580 |
| N11 | C12 | 1.322814 |
| C12 | C14 | 1.404952 |
| C12 | C13 | 1.463398 |
| C13 | C17 | 1.385289 |
| C13 | C16 | 1.395713 |
| C14 | C15 | 1.373450 |
| C16 | C18 | 1.387236 |
| C16 | H27 | 1.081593 |
| C17 | C19 | 1.379696 |
| C18 | C20 | 1.396980 |
| C19 | C20 | 1.381321 |
| C19 | H28 | 1.082049 |
| C21 | H31 | 1.086698 |
| C21 | H29 | 1.088703 |
| C21 | H30 | 1.085991 |
| C22 | H33 | 1.093092 |
| C22 | C24 | 1.514835 |
| C22 | H32 | 1.094756 |
| C23 | H34 | 1.087935 |
| C25 | H35 | 1.090979 |
| C25 | C26 | 1.510246 |
| C25 | H36 | 1.088539 |
| C26 | H39 | 1.089677 |
| C26 | H37 | 1.090356 |
| C26 | H38 | 1.090858 |
Solvation input
| CPCM Dielectric | -0.03278399Eh |
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 | -2209.92719873 | Eh |
| Nuclear Repulsion | 2781.48341189 | Eh |
| Electronic Energy | -4991.41061062 | Eh |
| One Electron Energy | -8575.18744610 | Eh |
| Two Electron Energy | 3583.77683548 | Eh |
| Potential Energy | -4413.65864462 | Eh |
| Kinetic Energy | 2203.73144589 | Eh |
| Virial Ratio | 2.00281148 | |
| Dispersion correction | -0.019722145 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.56839 | -8.45475 | -1.88636 |
| y | 15.35202 | -15.19919 | 0.15283 |
| z | -19.53758 | 18.76999 | -0.76759 |
| μ [Debye] | 5.19105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92719873 | Eh |
| Final Single Point Energy | -2209.94692087 | |
| CPCM Dielectric | -0.03278399 | Eh |
| Nuclear Repulsion | 2781.48341189 | Eh |
| Dispersion correction | -0.019722145 | Eh |
Report data
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