GENERAL INFO
| Title: | Flucycloxuron_E_CONF261_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344015 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H20ClF2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.732249 |
| F2 | C30 | 1.336355 |
| F3 | C31 | 1.334137 |
| O4 | C20 | 1.422203 |
| O4 | N7 | 1.386392 |
| O5 | C27 | 1.214694 |
| O6 | C29 | 1.214987 |
| N7 | C13 | 1.273871 |
| N8 | H50 | 1.015234 |
| N8 | C27 | 1.346216 |
| N8 | C24 | 1.400011 |
| N9 | H51 | 1.012636 |
| N9 | C27 | 1.404359 |
| N9 | C29 | 1.360309 |
| C10 | C13 | 1.481884 |
| C10 | H35 | 1.084215 |
| C10 | C11 | 1.497080 |
| C10 | C12 | 1.512365 |
| C11 | H37 | 1.082076 |
| C11 | C12 | 1.489866 |
| C11 | H36 | 1.081880 |
| C12 | H38 | 1.082472 |
| C12 | H39 | 1.083073 |
| C13 | C14 | 1.481658 |
| C14 | C16 | 1.392038 |
| C14 | C15 | 1.392659 |
| C15 | C17 | 1.386163 |
| C15 | H40 | 1.082927 |
| C16 | H41 | 1.081705 |
| C16 | C18 | 1.385390 |
| C17 | H42 | 1.081664 |
| C17 | C19 | 1.385264 |
| C18 | C19 | 1.386532 |
| C18 | H43 | 1.081858 |
| C20 | C21 | 1.500359 |
| C20 | H45 | 1.091366 |
| C20 | H44 | 1.095085 |
| C21 | C23 | 1.390688 |
| C21 | C22 | 1.389612 |
| C22 | H46 | 1.083503 |
| C22 | C25 | 1.384099 |
| C23 | H47 | 1.083891 |
| C23 | C26 | 1.385351 |
| C24 | C26 | 1.395117 |
| C24 | C25 | 1.394879 |
| C25 | H48 | 1.083926 |
| C26 | H49 | 1.077901 |
| C28 | C30 | 1.386998 |
| C28 | C31 | 1.387505 |
| C28 | C29 | 1.491682 |
| C30 | C32 | 1.378705 |
| C31 | C33 | 1.378625 |
| C32 | H52 | 1.081603 |
| C32 | C34 | 1.386945 |
| C33 | C34 | 1.387663 |
| C33 | H53 | 1.081564 |
| C34 | H54 | 1.081383 |
Solvation input
| CPCM Dielectric | -0.04129760Eh |
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 | -2014.65975797 | Eh |
| Nuclear Repulsion | 3565.33323033 | Eh |
| Electronic Energy | -5579.99298830 | Eh |
| One Electron Energy | -9850.78266604 | Eh |
| Two Electron Energy | 4270.78967774 | Eh |
| Potential Energy | -4022.31180692 | Eh |
| Kinetic Energy | 2007.65204895 | Eh |
| Virial Ratio | 2.00349050 | |
| Dispersion correction | -0.031290767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.92236 | 30.62592 | 2.70356 |
| y | -15.72718 | 14.36707 | -1.36011 |
| z | -4.53493 | 5.25475 | 0.71981 |
| μ [Debye] | 7.90709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.65975797 | Eh |
| Final Single Point Energy | -2014.69104873 | |
| CPCM Dielectric | -0.0412976 | Eh |
| Nuclear Repulsion | 3565.33323033 | Eh |
| Dispersion correction | -0.031290767 | Eh |
Report data
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