GENERAL INFO
| Title: | Flucycloxuron_Z_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343789 |
| 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 | 1.731814 |
| F2 | C30 | 1.333926 |
| F3 | C31 | 1.336873 |
| O4 | N7 | 1.362030 |
| O4 | C20 | 1.417242 |
| O5 | C27 | 1.214287 |
| O6 | C29 | 1.215224 |
| N7 | C13 | 1.275433 |
| N8 | C24 | 1.398971 |
| N8 | H50 | 1.015531 |
| N8 | C27 | 1.345607 |
| N9 | H51 | 1.012475 |
| N9 | C29 | 1.360598 |
| N9 | C27 | 1.404969 |
| C10 | C12 | 1.496788 |
| C10 | C13 | 1.487342 |
| C10 | H35 | 1.086077 |
| C10 | C11 | 1.502421 |
| C11 | C12 | 1.493426 |
| C11 | H36 | 1.083083 |
| C11 | H37 | 1.082405 |
| C12 | H39 | 1.083061 |
| C12 | H38 | 1.082424 |
| C13 | C14 | 1.476686 |
| C14 | C15 | 1.395569 |
| C14 | C16 | 1.393873 |
| C15 | C17 | 1.384228 |
| C15 | H40 | 1.082079 |
| C16 | C18 | 1.385580 |
| C16 | H41 | 1.082041 |
| C17 | C19 | 1.386868 |
| C17 | H42 | 1.081721 |
| C18 | H43 | 1.081676 |
| C18 | C19 | 1.385246 |
| C20 | H45 | 1.094091 |
| C20 | C21 | 1.501549 |
| C20 | H44 | 1.092557 |
| C21 | C23 | 1.393308 |
| C21 | C22 | 1.386833 |
| C22 | C25 | 1.389451 |
| C22 | H46 | 1.083821 |
| C23 | H47 | 1.083426 |
| C23 | C26 | 1.380392 |
| C24 | C25 | 1.392285 |
| C24 | C26 | 1.397478 |
| C25 | H48 | 1.077988 |
| C26 | H49 | 1.084154 |
| C28 | C31 | 1.387756 |
| C28 | C29 | 1.491141 |
| C28 | C30 | 1.388963 |
| C30 | C32 | 1.378341 |
| C31 | C33 | 1.378883 |
| C32 | C34 | 1.387362 |
| C32 | H52 | 1.081699 |
| C33 | H53 | 1.081524 |
| C33 | C34 | 1.386702 |
| C34 | H54 | 1.081412 |
Solvation input
| CPCM Dielectric | -0.04048560Eh |
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 | -2014.66624163 | Eh |
| Nuclear Repulsion | 3285.66296305 | Eh |
| Electronic Energy | -5300.32920468 | Eh |
| One Electron Energy | -9291.15038734 | Eh |
| Two Electron Energy | 3990.82118266 | Eh |
| Potential Energy | -4022.32338658 | Eh |
| Kinetic Energy | 2007.65714495 | Eh |
| Virial Ratio | 2.00349118 | |
| Dispersion correction | -0.025323158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.31618 | -22.62492 | -2.30874 |
| y | -16.29815 | 16.50638 | 0.20823 |
| z | -13.02249 | 11.71083 | -1.31166 |
| μ [Debye] | 6.77001 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66624163 | Eh |
| Final Single Point Energy | -2014.69156479 | |
| CPCM Dielectric | -0.0404856 | Eh |
| Nuclear Repulsion | 3285.66296305 | Eh |
| Dispersion correction | -0.025323158 | Eh |
Report data
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