GENERAL INFO
| Title: | fluquinconazole_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209179 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C16H8Cl2FN5O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.719846 |
| Cl2 | C24 | 1.724035 |
| F3 | C19 | 1.337760 |
| O4 | C12 | 1.210023 |
| N5 | C13 | 1.423637 |
| N5 | C12 | 1.401433 |
| N5 | C11 | 1.375259 |
| N6 | C14 | 1.373185 |
| N6 | C11 | 1.267945 |
| N7 | C11 | 1.404642 |
| N7 | C23 | 1.351340 |
| N7 | N8 | 1.342060 |
| N8 | C25 | 1.300844 |
| N9 | C25 | 1.354679 |
| N9 | C23 | 1.300167 |
| C10 | C12 | 1.455452 |
| C10 | C14 | 1.398287 |
| C10 | C15 | 1.395385 |
| C13 | C17 | 1.389551 |
| C13 | C18 | 1.385078 |
| C14 | C16 | 1.398803 |
| C15 | C19 | 1.371042 |
| C15 | H26 | 1.082093 |
| C16 | C20 | 1.375940 |
| C16 | H27 | 1.081557 |
| C17 | C21 | 1.384592 |
| C18 | C22 | 1.382874 |
| C18 | H28 | 1.082004 |
| C19 | C20 | 1.391940 |
| C20 | H29 | 1.082100 |
| C21 | C24 | 1.385179 |
| C21 | H30 | 1.080853 |
| C22 | C24 | 1.386392 |
| C22 | H31 | 1.080705 |
| C23 | H32 | 1.078026 |
| C25 | H33 | 1.078448 |
Solvation input
| CPCM Dielectric | -0.03140168Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1983.87776213 | Eh |
| Nuclear Repulsion | 2432.38513185 | Eh |
| Electronic Energy | -4416.26289398 | Eh |
| One Electron Energy | -7555.98603434 | Eh |
| Two Electron Energy | 3139.72314036 | Eh |
| Potential Energy | -3962.33059831 | Eh |
| Kinetic Energy | 1978.45283618 | Eh |
| Virial Ratio | 2.00274200 | |
| Dispersion correction | -0.019301841 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.68356 | -5.52474 | 0.15882 |
| y | 6.26729 | -6.25100 | 0.01629 |
| z | 7.24406 | -6.24061 | 1.00345 |
| μ [Debye] | 2.58265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1983.87776213 | Eh |
| Final Single Point Energy | -1983.89706397 | |
| CPCM Dielectric | -0.03140168 | Eh |
| Nuclear Repulsion | 2432.38513185 | Eh |
| Dispersion correction | -0.019301841 | Eh |
Report data
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