GENERAL INFO
| Title: | Flucycloxuron_E_CONF206_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344038 |
| 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 | 1.731515 |
| F2 | C30 | 1.336061 |
| F3 | C31 | 1.334418 |
| O4 | N7 | 1.372882 |
| O4 | C20 | 1.412703 |
| O5 | C27 | 1.214533 |
| O6 | C29 | 1.215721 |
| N7 | C13 | 1.273047 |
| N8 | H50 | 1.015477 |
| N8 | C24 | 1.400254 |
| N8 | C27 | 1.345594 |
| N9 | H51 | 1.012784 |
| N9 | C27 | 1.406144 |
| N9 | C29 | 1.359618 |
| C10 | C11 | 1.510440 |
| C10 | C12 | 1.495872 |
| C10 | H35 | 1.083004 |
| C10 | C13 | 1.483545 |
| C11 | H36 | 1.082470 |
| C11 | H37 | 1.082228 |
| C11 | C12 | 1.488184 |
| C12 | H39 | 1.081253 |
| C12 | H38 | 1.082149 |
| C13 | C14 | 1.480581 |
| C14 | C16 | 1.393596 |
| C14 | C15 | 1.393883 |
| C15 | C17 | 1.385444 |
| C15 | H40 | 1.082714 |
| C16 | C18 | 1.385511 |
| C16 | H41 | 1.081305 |
| C17 | H42 | 1.081687 |
| C17 | C19 | 1.385442 |
| C18 | C19 | 1.386012 |
| C18 | H43 | 1.081670 |
| C20 | H44 | 1.092761 |
| C20 | C21 | 1.504762 |
| C20 | H45 | 1.095055 |
| C21 | C22 | 1.389762 |
| C21 | C23 | 1.390344 |
| C22 | H46 | 1.083763 |
| C22 | C25 | 1.383776 |
| C23 | C26 | 1.386743 |
| C23 | H47 | 1.083189 |
| C24 | C26 | 1.394323 |
| C24 | C25 | 1.395129 |
| C25 | H48 | 1.083959 |
| C26 | H49 | 1.077873 |
| C28 | C30 | 1.387842 |
| C28 | C31 | 1.389412 |
| C28 | C29 | 1.491445 |
| C30 | C32 | 1.379001 |
| C31 | C33 | 1.378121 |
| C32 | C34 | 1.386191 |
| C32 | H52 | 1.081653 |
| C33 | H53 | 1.081593 |
| C33 | C34 | 1.387427 |
| C34 | H54 | 1.081369 |
Solvation input
| CPCM Dielectric | -0.03948098Eh |
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 | -2014.66401630 | Eh |
| Nuclear Repulsion | 3360.05812880 | Eh |
| Electronic Energy | -5374.72214510 | Eh |
| One Electron Energy | -9440.23119492 | Eh |
| Two Electron Energy | 4065.50904982 | Eh |
| Potential Energy | -4022.31928328 | Eh |
| Kinetic Energy | 2007.65526698 | Eh |
| Virial Ratio | 2.00349101 | |
| Dispersion correction | -0.026223292 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.21235 | 26.63097 | 2.41862 |
| y | -6.60583 | 5.73905 | -0.86678 |
| z | 13.92450 | -12.98189 | 0.94261 |
| μ [Debye] | 6.95615 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6640163 | Eh |
| Final Single Point Energy | -2014.69023959 | |
| CPCM Dielectric | -0.03948098 | Eh |
| Nuclear Repulsion | 3360.0581288 | Eh |
| Dispersion correction | -0.026223292 | Eh |
Report data
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