GENERAL INFO
| Title: | Flucycloxuron_Z_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343745 |
| 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 | 1.732302 |
| F2 | C30 | 1.336359 |
| F3 | C31 | 1.333725 |
| O4 | N7 | 1.358916 |
| O4 | C20 | 1.424954 |
| O5 | C27 | 1.214171 |
| O6 | C29 | 1.215433 |
| N7 | C13 | 1.275238 |
| N8 | C24 | 1.397938 |
| N8 | C27 | 1.346360 |
| N8 | H50 | 1.016184 |
| N9 | C29 | 1.360410 |
| N9 | C27 | 1.405801 |
| N9 | H51 | 1.012408 |
| C10 | C13 | 1.487352 |
| C10 | C12 | 1.497243 |
| C10 | H35 | 1.086104 |
| C10 | C11 | 1.499894 |
| C11 | H36 | 1.082785 |
| C11 | H37 | 1.082368 |
| C11 | C12 | 1.493579 |
| C12 | H38 | 1.082389 |
| C12 | H39 | 1.083109 |
| C13 | C14 | 1.476811 |
| C14 | C15 | 1.395612 |
| C14 | C16 | 1.393853 |
| C15 | C17 | 1.383938 |
| C15 | H40 | 1.081951 |
| C16 | C18 | 1.385929 |
| C16 | H41 | 1.082208 |
| C17 | C19 | 1.386708 |
| C17 | H42 | 1.081725 |
| C18 | H43 | 1.081730 |
| C18 | C19 | 1.385438 |
| C20 | C21 | 1.498874 |
| C20 | H45 | 1.093552 |
| C20 | H44 | 1.090760 |
| C21 | C23 | 1.389285 |
| C21 | C22 | 1.391236 |
| C22 | C25 | 1.382020 |
| C22 | H46 | 1.082884 |
| C23 | C26 | 1.387180 |
| C23 | H47 | 1.083674 |
| C24 | C25 | 1.396507 |
| C24 | C26 | 1.394727 |
| C25 | H48 | 1.083631 |
| C26 | H49 | 1.077278 |
| C28 | C29 | 1.491096 |
| C28 | C30 | 1.387681 |
| C28 | C31 | 1.389262 |
| C30 | C32 | 1.378836 |
| C31 | C33 | 1.378123 |
| C32 | H52 | 1.081591 |
| C32 | C34 | 1.386415 |
| C33 | H53 | 1.081581 |
| C33 | C34 | 1.387345 |
| C34 | H54 | 1.081340 |
Solvation input
| CPCM Dielectric | -0.03969412Eh |
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 | -2014.66609553 | Eh |
| Nuclear Repulsion | 3313.59398142 | Eh |
| Electronic Energy | -5328.26007695 | Eh |
| One Electron Energy | -9347.07406748 | Eh |
| Two Electron Energy | 4018.81399053 | Eh |
| Potential Energy | -4022.33510950 | Eh |
| Kinetic Energy | 2007.66901397 | Eh |
| Virial Ratio | 2.00348518 | |
| Dispersion correction | -0.025373831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.72098 | -25.65499 | -1.93401 |
| y | -17.97650 | 18.62031 | 0.64381 |
| z | -12.75185 | 12.08079 | -0.67106 |
| μ [Debye] | 5.45463 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66609553 | Eh |
| Final Single Point Energy | -2014.69146936 | |
| CPCM Dielectric | -0.03969412 | Eh |
| Nuclear Repulsion | 3313.59398142 | Eh |
| Dispersion correction | -0.025373831 | Eh |
Report data
This HTML file
