GENERAL INFO
| Title: | Flucycloxuron_E_CONF267_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344010 |
| 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 | 1.732649 |
| F2 | C30 | 1.336197 |
| F3 | C31 | 1.334569 |
| O4 | N7 | 1.373694 |
| O4 | C20 | 1.413763 |
| O5 | C27 | 1.214566 |
| O6 | C29 | 1.215458 |
| N7 | C13 | 1.272024 |
| N8 | H50 | 1.015625 |
| N8 | C24 | 1.399144 |
| N8 | C27 | 1.345399 |
| N9 | H51 | 1.012689 |
| N9 | C27 | 1.405635 |
| N9 | C29 | 1.359639 |
| C10 | C12 | 1.505817 |
| C10 | H35 | 1.083637 |
| C10 | C11 | 1.505948 |
| C10 | C13 | 1.475642 |
| C11 | C12 | 1.487650 |
| C11 | H37 | 1.082277 |
| C11 | H36 | 1.082781 |
| C12 | H38 | 1.082248 |
| C12 | H39 | 1.082751 |
| C13 | C14 | 1.484005 |
| C14 | C15 | 1.390688 |
| C14 | C16 | 1.390409 |
| C15 | C17 | 1.386564 |
| C15 | H40 | 1.082943 |
| C16 | H41 | 1.082687 |
| C16 | C18 | 1.386485 |
| C17 | C19 | 1.385880 |
| C17 | H42 | 1.081658 |
| C18 | H43 | 1.081722 |
| C18 | C19 | 1.385666 |
| C20 | H44 | 1.092632 |
| C20 | C21 | 1.502746 |
| C20 | H45 | 1.095180 |
| C21 | C23 | 1.390245 |
| C21 | C22 | 1.389202 |
| C22 | H46 | 1.083704 |
| C22 | C25 | 1.383366 |
| C23 | C26 | 1.386275 |
| C23 | H47 | 1.083563 |
| C24 | C26 | 1.395028 |
| C24 | C25 | 1.395087 |
| C25 | H48 | 1.083993 |
| C26 | H49 | 1.077610 |
| C28 | C30 | 1.387305 |
| C28 | C31 | 1.388571 |
| C28 | C29 | 1.490883 |
| C30 | C32 | 1.378742 |
| C31 | C33 | 1.378367 |
| C32 | C34 | 1.386483 |
| C32 | H52 | 1.081664 |
| C33 | H53 | 1.081627 |
| C33 | C34 | 1.387590 |
| C34 | H54 | 1.081385 |
Solvation input
| CPCM Dielectric | -0.04215467Eh |
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 | -2014.66568589 | Eh |
| Nuclear Repulsion | 3307.64229207 | Eh |
| Electronic Energy | -5322.30797796 | Eh |
| One Electron Energy | -9335.36223353 | Eh |
| Two Electron Energy | 4013.05425557 | Eh |
| Potential Energy | -4022.33046248 | Eh |
| Kinetic Energy | 2007.66477659 | Eh |
| Virial Ratio | 2.00348709 | |
| Dispersion correction | -0.025842103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.73210 | 25.05468 | 2.32258 |
| y | -8.69321 | 7.74919 | -0.94401 |
| z | 8.98201 | -8.04680 | 0.93521 |
| μ [Debye] | 6.80146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66568589 | Eh |
| Final Single Point Energy | -2014.69152799 | |
| CPCM Dielectric | -0.04215467 | Eh |
| Nuclear Repulsion | 3307.64229207 | Eh |
| Dispersion correction | -0.025842103 | Eh |
Report data
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