GENERAL INFO
| Title: | Flucycloxuron_Z_CONF350_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343748 |
| 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 | 1.730990 |
| F2 | C30 | 1.336372 |
| F3 | C31 | 1.334328 |
| O4 | N7 | 1.360609 |
| O4 | C20 | 1.419311 |
| O5 | C27 | 1.214043 |
| O6 | C29 | 1.215432 |
| N7 | C13 | 1.275473 |
| N8 | C24 | 1.400103 |
| N8 | H50 | 1.015255 |
| N8 | C27 | 1.346121 |
| N9 | C27 | 1.405428 |
| N9 | H51 | 1.012274 |
| N9 | C29 | 1.358689 |
| C10 | C12 | 1.501064 |
| C10 | H35 | 1.086310 |
| C10 | C11 | 1.497010 |
| C10 | C13 | 1.486645 |
| C11 | H36 | 1.083081 |
| C11 | C12 | 1.493284 |
| C11 | H37 | 1.082447 |
| C12 | H39 | 1.082785 |
| C12 | H38 | 1.082408 |
| C13 | C14 | 1.476111 |
| C14 | C15 | 1.393708 |
| C14 | C16 | 1.395219 |
| C15 | C17 | 1.385521 |
| C15 | H40 | 1.082032 |
| C16 | C18 | 1.384234 |
| C16 | H41 | 1.081952 |
| C17 | C19 | 1.385448 |
| C17 | H42 | 1.081634 |
| C18 | C19 | 1.386612 |
| C18 | H43 | 1.081703 |
| C20 | C21 | 1.500676 |
| C20 | H45 | 1.094023 |
| C20 | H44 | 1.091991 |
| C21 | C23 | 1.386841 |
| C21 | C22 | 1.393411 |
| C22 | C25 | 1.380577 |
| C22 | H46 | 1.083820 |
| C23 | C26 | 1.389293 |
| C23 | H47 | 1.083684 |
| C24 | C25 | 1.397924 |
| C24 | C26 | 1.392411 |
| C25 | H48 | 1.084163 |
| C26 | H49 | 1.077803 |
| C28 | C31 | 1.388247 |
| C28 | C29 | 1.492120 |
| C28 | C30 | 1.387437 |
| C30 | C32 | 1.378982 |
| C31 | C33 | 1.378229 |
| C32 | H52 | 1.081594 |
| C32 | C34 | 1.386519 |
| C33 | C34 | 1.387324 |
| C33 | H53 | 1.081591 |
| C34 | H54 | 1.081421 |
Solvation input
| CPCM Dielectric | -0.04091743Eh |
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 | -2014.66614219 | Eh |
| Nuclear Repulsion | 3263.73775668 | Eh |
| Electronic Energy | -5278.40389886 | Eh |
| One Electron Energy | -9247.51876297 | Eh |
| Two Electron Energy | 3969.11486410 | Eh |
| Potential Energy | -4022.33296792 | Eh |
| Kinetic Energy | 2007.66682573 | Eh |
| Virial Ratio | 2.00348629 | |
| Dispersion correction | -0.024670293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.94523 | -27.18756 | -2.24233 |
| y | -22.11745 | 21.77948 | -0.33797 |
| z | -4.62489 | 3.47179 | -1.15310 |
| μ [Debye] | 6.46632 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66614219 | Eh |
| Final Single Point Energy | -2014.69081248 | |
| CPCM Dielectric | -0.04091743 | Eh |
| Nuclear Repulsion | 3263.73775668 | Eh |
| Dispersion correction | -0.024670293 | Eh |
Report data
This HTML file
