GENERAL INFO
| Title: | Flupyradifurone_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352832 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H11ClF2N2O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.734911 |
| F2 | C14 | 1.361124 |
| F3 | C14 | 1.363014 |
| O4 | C11 | 1.412293 |
| O4 | C15 | 1.359184 |
| O5 | C15 | 1.208636 |
| N6 | C10 | 1.445247 |
| N6 | C9 | 1.339742 |
| N6 | C8 | 1.453287 |
| N7 | C19 | 1.311081 |
| N7 | C17 | 1.326942 |
| C8 | C12 | 1.506787 |
| C8 | H21 | 1.091524 |
| C8 | H20 | 1.089426 |
| C9 | C11 | 1.503945 |
| C9 | C13 | 1.358631 |
| C10 | H22 | 1.092689 |
| C10 | C14 | 1.512731 |
| C10 | H23 | 1.091144 |
| C11 | H24 | 1.090962 |
| C11 | H25 | 1.093633 |
| C12 | C16 | 1.389335 |
| C12 | C17 | 1.389886 |
| C13 | H26 | 1.078078 |
| C13 | C15 | 1.436732 |
| C14 | H27 | 1.091618 |
| C16 | H28 | 1.083408 |
| C16 | C18 | 1.384365 |
| C17 | H29 | 1.084661 |
| C18 | C19 | 1.384255 |
| C18 | H30 | 1.080674 |
Solvation input
| CPCM Dielectric | -0.05074599Eh |
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 | -1383.88130548 | Eh |
| Nuclear Repulsion | 1535.86031745 | Eh |
| Electronic Energy | -2919.74162293 | Eh |
| One Electron Energy | -4948.52610824 | Eh |
| Two Electron Energy | 2028.78448531 | Eh |
| Potential Energy | -2763.46140685 | Eh |
| Kinetic Energy | 1379.58010136 | Eh |
| Virial Ratio | 2.00311776 | |
| Dispersion correction | -0.014482164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.59522 | 8.37775 | 2.78254 |
| y | 2.85692 | 0.84624 | 3.70315 |
| z | 5.21928 | -3.89635 | 1.32292 |
| μ [Debye] | 12.24450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1383.88130548 | Eh |
| Final Single Point Energy | -1383.89578765 | |
| CPCM Dielectric | -0.05074599 | Eh |
| Nuclear Repulsion | 1535.86031745 | Eh |
| Dispersion correction | -0.014482164 | Eh |
Report data
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