GENERAL INFO
| Title: | Flucycloxuron_Z_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343802 |
| 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 | 1.731942 |
| F2 | C30 | 1.336676 |
| F3 | C31 | 1.333865 |
| O4 | N7 | 1.363754 |
| O4 | C20 | 1.418534 |
| O5 | C27 | 1.214617 |
| O6 | C29 | 1.215162 |
| N7 | C13 | 1.274931 |
| N8 | C24 | 1.398633 |
| N8 | H50 | 1.015480 |
| N8 | C27 | 1.345568 |
| N9 | H51 | 1.012342 |
| N9 | C29 | 1.360232 |
| N9 | C27 | 1.404945 |
| C10 | C13 | 1.486117 |
| C10 | H35 | 1.085747 |
| C10 | C11 | 1.496424 |
| C10 | C12 | 1.504525 |
| C11 | H37 | 1.082413 |
| C11 | C12 | 1.492656 |
| C11 | H36 | 1.082807 |
| C12 | H39 | 1.083121 |
| C12 | H38 | 1.082351 |
| C13 | C14 | 1.476364 |
| C14 | C16 | 1.393522 |
| C14 | C15 | 1.394733 |
| C15 | C17 | 1.384594 |
| C15 | H40 | 1.082193 |
| C16 | C18 | 1.385560 |
| C16 | H41 | 1.082364 |
| C17 | C19 | 1.386266 |
| C17 | H42 | 1.081742 |
| C18 | H43 | 1.081629 |
| C18 | C19 | 1.385785 |
| C20 | H44 | 1.094624 |
| C20 | C21 | 1.501709 |
| C20 | H45 | 1.092075 |
| C21 | C23 | 1.385997 |
| C21 | C22 | 1.393072 |
| C22 | H46 | 1.083548 |
| C22 | C25 | 1.380324 |
| C23 | C26 | 1.389321 |
| C23 | H47 | 1.083796 |
| C24 | C25 | 1.398315 |
| C24 | C26 | 1.392683 |
| C25 | H48 | 1.084225 |
| C26 | H49 | 1.077183 |
| C28 | C31 | 1.388673 |
| C28 | C30 | 1.387872 |
| C28 | C29 | 1.491386 |
| C30 | C32 | 1.378712 |
| C31 | C33 | 1.378222 |
| C32 | H52 | 1.081604 |
| C32 | C34 | 1.386730 |
| C33 | C34 | 1.387348 |
| C33 | H53 | 1.081682 |
| C34 | H54 | 1.081394 |
Solvation input
| CPCM Dielectric | -0.04038377Eh |
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 | -2014.66582554 | Eh |
| Nuclear Repulsion | 3340.61356822 | Eh |
| Electronic Energy | -5355.27939377 | Eh |
| One Electron Energy | -9401.13862650 | Eh |
| Two Electron Energy | 4045.85923273 | Eh |
| Potential Energy | -4022.33025830 | Eh |
| Kinetic Energy | 2007.66443276 | Eh |
| Virial Ratio | 2.00348733 | |
| Dispersion correction | -0.025853457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.58856 | -25.49590 | -1.90733 |
| y | -22.01829 | 22.03493 | 0.01664 |
| z | 5.58753 | -4.28954 | 1.29799 |
| μ [Debye] | 5.86433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66582554 | Eh |
| Final Single Point Energy | -2014.691679 | |
| CPCM Dielectric | -0.04038377 | Eh |
| Nuclear Repulsion | 3340.61356822 | Eh |
| Dispersion correction | -0.025853457 | Eh |
Report data
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