GENERAL INFO
| Title: | Flucycloxuron_E_CONF292_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344000 |
| 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 | 1.732635 |
| F2 | C30 | 1.336046 |
| F3 | C31 | 1.334041 |
| O4 | C20 | 1.420855 |
| O4 | N7 | 1.367694 |
| O5 | C27 | 1.214487 |
| O6 | C29 | 1.214779 |
| N7 | C13 | 1.272404 |
| N8 | C24 | 1.398287 |
| N8 | H50 | 1.015657 |
| N8 | C27 | 1.346112 |
| N9 | C29 | 1.359990 |
| N9 | H51 | 1.012622 |
| N9 | C27 | 1.404905 |
| C10 | H35 | 1.083687 |
| C10 | C12 | 1.506003 |
| C10 | C11 | 1.504924 |
| C10 | C13 | 1.475986 |
| C11 | H36 | 1.082574 |
| C11 | H37 | 1.082266 |
| C11 | C12 | 1.488030 |
| C12 | H39 | 1.082967 |
| C12 | H38 | 1.082227 |
| C13 | C14 | 1.484274 |
| C14 | C16 | 1.390529 |
| C14 | C15 | 1.391174 |
| C15 | H40 | 1.082760 |
| C15 | C17 | 1.386097 |
| C16 | H41 | 1.082726 |
| C16 | C18 | 1.386799 |
| C17 | C19 | 1.386019 |
| C17 | H42 | 1.081641 |
| C18 | H43 | 1.081635 |
| C18 | C19 | 1.385390 |
| C20 | C21 | 1.502170 |
| C20 | H45 | 1.093725 |
| C20 | H44 | 1.091207 |
| C21 | C22 | 1.391757 |
| C21 | C23 | 1.391030 |
| C22 | C25 | 1.386687 |
| C22 | H46 | 1.082672 |
| C23 | H47 | 1.083629 |
| C23 | C26 | 1.382878 |
| C24 | C26 | 1.395539 |
| C24 | C25 | 1.395674 |
| C25 | H48 | 1.077302 |
| C26 | H49 | 1.083957 |
| C28 | C29 | 1.491962 |
| C28 | C30 | 1.386578 |
| C28 | C31 | 1.387437 |
| C30 | C32 | 1.378915 |
| C31 | C33 | 1.378359 |
| C32 | C34 | 1.386987 |
| C32 | H52 | 1.081698 |
| C33 | H53 | 1.081617 |
| C33 | C34 | 1.387616 |
| C34 | H54 | 1.081420 |
Solvation input
| CPCM Dielectric | -0.04082600Eh |
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 | -2014.66463075 | Eh |
| Nuclear Repulsion | 3282.42069781 | Eh |
| Electronic Energy | -5297.08532856 | Eh |
| One Electron Energy | -9284.84109174 | Eh |
| Two Electron Energy | 3987.75576318 | Eh |
| Potential Energy | -4022.33242078 | Eh |
| Kinetic Energy | 2007.66779003 | Eh |
| Virial Ratio | 2.00348506 | |
| Dispersion correction | -0.025196443 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.08909 | 30.30632 | 2.21723 |
| y | -3.90375 | 3.43627 | -0.46748 |
| z | 11.87708 | -11.16813 | 0.70895 |
| μ [Debye] | 6.03498 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66463075 | Eh |
| Final Single Point Energy | -2014.68982719 | |
| CPCM Dielectric | -0.040826 | Eh |
| Nuclear Repulsion | 3282.42069781 | Eh |
| Dispersion correction | -0.025196443 | Eh |
Report data
This HTML file
