GENERAL INFO
| Title: | Flupyradifurone_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352842 |
| 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 | 1.735051 |
| F2 | C14 | 1.362698 |
| F3 | C14 | 1.361348 |
| O4 | C11 | 1.411993 |
| O4 | C15 | 1.359329 |
| O5 | C15 | 1.208905 |
| N6 | C10 | 1.447086 |
| N6 | C9 | 1.339815 |
| N6 | C8 | 1.455042 |
| N7 | C19 | 1.311377 |
| N7 | C17 | 1.327066 |
| C8 | H21 | 1.089851 |
| C8 | C12 | 1.505341 |
| C8 | H20 | 1.088918 |
| C9 | C11 | 1.504043 |
| C9 | C13 | 1.359328 |
| C10 | H22 | 1.092710 |
| C10 | C14 | 1.514562 |
| C10 | H23 | 1.090731 |
| C11 | H24 | 1.092761 |
| C11 | H25 | 1.093931 |
| C12 | C17 | 1.389974 |
| C12 | C16 | 1.389243 |
| C13 | C15 | 1.436259 |
| C13 | H26 | 1.077787 |
| C14 | H27 | 1.090885 |
| C16 | C18 | 1.384444 |
| C16 | H28 | 1.083269 |
| C17 | H29 | 1.084941 |
| C18 | H30 | 1.080622 |
| C18 | C19 | 1.384206 |
Solvation input
| CPCM Dielectric | -0.04963854Eh |
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 | -1383.88139101 | Eh |
| Nuclear Repulsion | 1531.77172082 | Eh |
| Electronic Energy | -2915.65311182 | Eh |
| One Electron Energy | -4940.24208787 | Eh |
| Two Electron Energy | 2024.58897604 | Eh |
| Potential Energy | -2763.45502396 | Eh |
| Kinetic Energy | 1379.57363296 | Eh |
| Virial Ratio | 2.00312253 | |
| Dispersion correction | -0.014398376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.11052 | 10.85652 | 1.74599 |
| y | 1.88517 | 1.61366 | 3.49883 |
| z | 2.83211 | -2.38172 | 0.45039 |
| μ [Debye] | 10.00487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1383.88139101 | Eh |
| Final Single Point Energy | -1383.89578938 | |
| CPCM Dielectric | -0.04963854 | Eh |
| Nuclear Repulsion | 1531.77172082 | Eh |
| Dispersion correction | -0.014398376 | Eh |
Report data
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