GENERAL INFO
| Title: | fluquinconazole_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209178 |
| 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 | 1.720658 |
| Cl2 | C24 | 1.724261 |
| F3 | C19 | 1.337315 |
| O4 | C12 | 1.209189 |
| N5 | C13 | 1.423804 |
| N5 | C12 | 1.400244 |
| N5 | C11 | 1.374092 |
| N6 | C14 | 1.374926 |
| N6 | C11 | 1.266999 |
| N7 | C11 | 1.406352 |
| N7 | C23 | 1.346216 |
| N7 | N8 | 1.340107 |
| N8 | C25 | 1.303507 |
| N9 | C25 | 1.352363 |
| N9 | C23 | 1.302442 |
| C10 | C12 | 1.456471 |
| C10 | C14 | 1.398817 |
| C10 | C15 | 1.395088 |
| C13 | C17 | 1.389669 |
| C13 | C18 | 1.384988 |
| C14 | C16 | 1.398416 |
| C15 | C19 | 1.371416 |
| C15 | H26 | 1.082117 |
| C16 | C20 | 1.376067 |
| C16 | H27 | 1.081490 |
| C17 | C21 | 1.383698 |
| C18 | C22 | 1.383639 |
| C18 | H28 | 1.081832 |
| C19 | C20 | 1.391760 |
| C20 | H29 | 1.082010 |
| C21 | C24 | 1.386154 |
| C21 | H30 | 1.080973 |
| C22 | C24 | 1.385762 |
| C22 | H31 | 1.080752 |
| C23 | H32 | 1.079093 |
| C25 | H33 | 1.078454 |
Solvation input
| CPCM Dielectric | -0.02821563Eh |
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 | -1983.87828823 | Eh |
| Nuclear Repulsion | 2425.93326098 | Eh |
| Electronic Energy | -4409.81154921 | Eh |
| One Electron Energy | -7542.88755724 | Eh |
| Two Electron Energy | 3133.07600803 | Eh |
| Potential Energy | -3962.32940487 | Eh |
| Kinetic Energy | 1978.45111664 | Eh |
| Virial Ratio | 2.00274314 | |
| Dispersion correction | -0.019298425 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.40924 | -5.09397 | 0.31527 |
| y | 8.43279 | -8.09787 | 0.33492 |
| z | 7.31709 | -7.04269 | 0.27441 |
| μ [Debye] | 1.36137 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1983.87828823 | Eh |
| Final Single Point Energy | -1983.89758666 | |
| CPCM Dielectric | -0.02821563 | Eh |
| Nuclear Repulsion | 2425.93326098 | Eh |
| Dispersion correction | -0.019298425 | Eh |
Report data
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