GENERAL INFO
| Title: | Flucycloxuron_Z_CONF188_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343779 |
| 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 | 1.732309 |
| F2 | C30 | 1.336558 |
| F3 | C31 | 1.333839 |
| O4 | N7 | 1.360174 |
| O4 | C20 | 1.424493 |
| O5 | C27 | 1.214150 |
| O6 | C29 | 1.214859 |
| N7 | C13 | 1.275572 |
| N8 | H50 | 1.015044 |
| N8 | C24 | 1.399755 |
| N8 | C27 | 1.346776 |
| N9 | C27 | 1.404318 |
| N9 | H51 | 1.012454 |
| N9 | C29 | 1.359794 |
| C10 | C13 | 1.486600 |
| C10 | C11 | 1.503979 |
| C10 | H35 | 1.086020 |
| C10 | C12 | 1.496842 |
| C11 | H37 | 1.082363 |
| C11 | C12 | 1.492718 |
| C11 | H36 | 1.082848 |
| C12 | H38 | 1.082414 |
| C12 | H39 | 1.082922 |
| C13 | C14 | 1.476641 |
| C14 | C15 | 1.394158 |
| C14 | C16 | 1.395050 |
| C15 | C17 | 1.385551 |
| C15 | H40 | 1.082238 |
| C16 | C18 | 1.384742 |
| C16 | H41 | 1.081935 |
| C17 | C19 | 1.385814 |
| C17 | H42 | 1.081672 |
| C18 | C19 | 1.386233 |
| C18 | H43 | 1.081755 |
| C20 | C21 | 1.500589 |
| C20 | H44 | 1.093205 |
| C20 | H45 | 1.090885 |
| C21 | C23 | 1.391017 |
| C21 | C22 | 1.391452 |
| C22 | C25 | 1.386172 |
| C22 | H46 | 1.082977 |
| C23 | H47 | 1.083694 |
| C23 | C26 | 1.383429 |
| C24 | C25 | 1.395164 |
| C24 | C26 | 1.394867 |
| C25 | H48 | 1.078064 |
| C26 | H49 | 1.083889 |
| C28 | C30 | 1.387576 |
| C28 | C29 | 1.492454 |
| C28 | C31 | 1.387982 |
| C30 | C32 | 1.378833 |
| C31 | C33 | 1.378341 |
| C32 | H52 | 1.081606 |
| C32 | C34 | 1.386735 |
| C33 | H53 | 1.081727 |
| C33 | C34 | 1.387404 |
| C34 | H54 | 1.081382 |
Solvation input
| CPCM Dielectric | -0.04042647Eh |
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 | -2014.66550411 | Eh |
| Nuclear Repulsion | 3268.86553711 | Eh |
| Electronic Energy | -5283.53104123 | Eh |
| One Electron Energy | -9257.88619473 | Eh |
| Two Electron Energy | 3974.35515350 | Eh |
| Potential Energy | -4022.32082210 | Eh |
| Kinetic Energy | 2007.65531799 | Eh |
| Virial Ratio | 2.00349173 | |
| Dispersion correction | -0.024766273 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.57176 | -27.01002 | -2.43826 |
| y | -21.51535 | 21.08881 | -0.42654 |
| z | 3.67110 | -3.00046 | 0.67065 |
| μ [Debye] | 6.51852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66550411 | Eh |
| Final Single Point Energy | -2014.69027039 | |
| CPCM Dielectric | -0.04042647 | Eh |
| Nuclear Repulsion | 3268.86553711 | Eh |
| Dispersion correction | -0.024766273 | Eh |
Report data
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