GENERAL INFO
| Title: | Flupyradifurone_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352822 |
| 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 | 1.734962 |
| F2 | C14 | 1.361387 |
| F3 | C14 | 1.363543 |
| O4 | C15 | 1.359905 |
| O4 | C11 | 1.411926 |
| O5 | C15 | 1.208075 |
| N6 | C10 | 1.446953 |
| N6 | C9 | 1.340841 |
| N6 | C8 | 1.449453 |
| N7 | C19 | 1.307713 |
| N7 | C17 | 1.329576 |
| C8 | C12 | 1.507815 |
| C8 | H21 | 1.090186 |
| C8 | H20 | 1.095052 |
| C9 | C13 | 1.356709 |
| C9 | C11 | 1.501831 |
| C10 | C14 | 1.513233 |
| C10 | H22 | 1.089755 |
| C10 | H23 | 1.092072 |
| C11 | H24 | 1.093620 |
| C11 | H25 | 1.093336 |
| C12 | C17 | 1.386564 |
| C12 | C16 | 1.391458 |
| C13 | C15 | 1.438613 |
| C13 | H26 | 1.077605 |
| C14 | H27 | 1.092048 |
| C16 | C18 | 1.381235 |
| C16 | H28 | 1.083401 |
| C17 | H29 | 1.081832 |
| C18 | H30 | 1.079844 |
| C18 | C19 | 1.385675 |
Solvation input
| CPCM Dielectric | -0.05197724Eh |
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 | -1383.88132274 | Eh |
| Nuclear Repulsion | 1566.20225248 | Eh |
| Electronic Energy | -2950.08357522 | Eh |
| One Electron Energy | -5009.78038312 | Eh |
| Two Electron Energy | 2059.69680790 | Eh |
| Potential Energy | -2763.46910243 | Eh |
| Kinetic Energy | 1379.58777970 | Eh |
| Virial Ratio | 2.00311219 | |
| Dispersion correction | -0.015234962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.75549 | 12.62021 | -0.13529 |
| y | 2.06639 | 1.12209 | 3.18848 |
| z | 9.56186 | -6.72431 | 2.83755 |
| μ [Debye] | 10.85451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1383.88132274 | Eh |
| Final Single Point Energy | -1383.8965577 | |
| CPCM Dielectric | -0.05197724 | Eh |
| Nuclear Repulsion | 1566.20225248 | Eh |
| Dispersion correction | -0.015234962 | Eh |
Report data
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