GENERAL INFO
| Title: | fluquinconazole_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209180 |
| 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 | 1.722796 |
| Cl2 | C24 | 1.725830 |
| F3 | C19 | 1.337930 |
| O4 | C12 | 1.209755 |
| N5 | C13 | 1.424863 |
| N5 | C12 | 1.402462 |
| N5 | C11 | 1.371970 |
| N6 | C14 | 1.372732 |
| N6 | C11 | 1.271552 |
| N7 | C11 | 1.398616 |
| N7 | C23 | 1.350434 |
| N7 | N8 | 1.341780 |
| N8 | C25 | 1.301390 |
| N9 | C25 | 1.355196 |
| N9 | C23 | 1.300084 |
| C10 | C12 | 1.455355 |
| C10 | C14 | 1.397516 |
| C10 | C15 | 1.395444 |
| C13 | C17 | 1.386353 |
| C13 | C18 | 1.383841 |
| C14 | C16 | 1.398928 |
| C15 | C19 | 1.370899 |
| C15 | H26 | 1.082093 |
| C16 | C20 | 1.376053 |
| C16 | H27 | 1.081556 |
| C17 | C21 | 1.385518 |
| C18 | C22 | 1.381247 |
| C18 | H28 | 1.081396 |
| C19 | C20 | 1.392013 |
| C20 | H29 | 1.082112 |
| C21 | C24 | 1.384111 |
| C21 | H30 | 1.080866 |
| C22 | C24 | 1.387375 |
| C22 | H31 | 1.080829 |
| C23 | H32 | 1.078027 |
| C25 | H33 | 1.078472 |
Solvation input
| CPCM Dielectric | -0.02525694Eh |
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 | -1983.88081146 | Eh |
| Nuclear Repulsion | 2432.48301902 | Eh |
| Electronic Energy | -4416.36383048 | Eh |
| One Electron Energy | -7556.56894922 | Eh |
| Two Electron Energy | 3140.20511873 | Eh |
| Potential Energy | -3962.34733077 | Eh |
| Kinetic Energy | 1978.46651931 | Eh |
| Virial Ratio | 2.00273661 | |
| Dispersion correction | -0.019087944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.24680 | -5.58389 | 0.66292 |
| y | 7.18699 | -6.48156 | 0.70543 |
| z | 6.51424 | -6.16513 | 0.34911 |
| μ [Debye] | 2.61567 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1983.88081146 | Eh |
| Final Single Point Energy | -1983.8998994 | |
| CPCM Dielectric | -0.02525694 | Eh |
| Nuclear Repulsion | 2432.48301902 | Eh |
| Dispersion correction | -0.019087944 | Eh |
Report data
This HTML file
