GENERAL INFO
| Title: | Flupyradifurone_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352831 |
| 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 | 1.736356 |
| F2 | C14 | 1.360767 |
| F3 | C14 | 1.364572 |
| O4 | C11 | 1.412268 |
| O4 | C15 | 1.360349 |
| O5 | C15 | 1.207958 |
| N6 | C10 | 1.446152 |
| N6 | C9 | 1.340843 |
| N6 | C8 | 1.447794 |
| N7 | C17 | 1.332035 |
| N7 | C19 | 1.306368 |
| C8 | C12 | 1.508107 |
| C8 | H20 | 1.090247 |
| C8 | H21 | 1.092088 |
| C9 | C13 | 1.357258 |
| C9 | C11 | 1.502061 |
| C10 | C14 | 1.513794 |
| C10 | H22 | 1.091691 |
| C10 | H23 | 1.092038 |
| C11 | H25 | 1.093094 |
| C11 | H24 | 1.093366 |
| C12 | C16 | 1.393437 |
| C12 | C17 | 1.385173 |
| C13 | H26 | 1.078697 |
| C13 | C15 | 1.438669 |
| C14 | H27 | 1.090943 |
| C16 | H28 | 1.083908 |
| C16 | C18 | 1.379825 |
| C17 | H29 | 1.084015 |
| C18 | H30 | 1.080872 |
| C18 | C19 | 1.387929 |
Solvation input
| CPCM Dielectric | -0.04881877Eh |
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 | -1383.88262539 | Eh |
| Nuclear Repulsion | 1534.84357478 | Eh |
| Electronic Energy | -2918.72620016 | Eh |
| One Electron Energy | -4946.43261168 | Eh |
| Two Electron Energy | 2027.70641152 | Eh |
| Potential Energy | -2763.45221185 | Eh |
| Kinetic Energy | 1379.56958646 | Eh |
| Virial Ratio | 2.00312637 | |
| Dispersion correction | -0.014562791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.61834 | 8.00043 | 2.38209 |
| y | 1.18217 | 1.20049 | 2.38266 |
| z | -6.74600 | 4.45813 | -2.28786 |
| μ [Debye] | 10.35162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1383.88262539 | Eh |
| Final Single Point Energy | -1383.89718818 | |
| CPCM Dielectric | -0.04881877 | Eh |
| Nuclear Repulsion | 1534.84357478 | Eh |
| Dispersion correction | -0.014562791 | Eh |
Report data
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