GENERAL INFO
| Title: | Flucycloxuron_E_CONF351_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343968 |
| 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 | 1.732506 |
| F2 | C30 | 1.336382 |
| F3 | C31 | 1.333109 |
| O4 | C20 | 1.421227 |
| O4 | N7 | 1.376598 |
| O5 | C27 | 1.214657 |
| O6 | C29 | 1.215661 |
| N7 | C13 | 1.273156 |
| N8 | C24 | 1.398698 |
| N8 | H50 | 1.015464 |
| N8 | C27 | 1.346068 |
| N9 | C27 | 1.404642 |
| N9 | H51 | 1.012554 |
| N9 | C29 | 1.360520 |
| C10 | C11 | 1.505564 |
| C10 | C13 | 1.475548 |
| C10 | H35 | 1.083567 |
| C10 | C12 | 1.506571 |
| C11 | H37 | 1.082261 |
| C11 | C12 | 1.486851 |
| C11 | H36 | 1.082314 |
| C12 | H38 | 1.082241 |
| C12 | H39 | 1.082919 |
| C13 | C14 | 1.483975 |
| C14 | C16 | 1.389647 |
| C14 | C15 | 1.391907 |
| C15 | C17 | 1.385384 |
| C15 | H40 | 1.083076 |
| C16 | C18 | 1.387298 |
| C16 | H41 | 1.082633 |
| C17 | C19 | 1.386543 |
| C17 | H42 | 1.081647 |
| C18 | C19 | 1.384960 |
| C18 | H43 | 1.081626 |
| C20 | C21 | 1.500395 |
| C20 | H45 | 1.094538 |
| C20 | H44 | 1.091191 |
| C21 | C22 | 1.391664 |
| C21 | C23 | 1.389343 |
| C22 | C25 | 1.382548 |
| C22 | H46 | 1.083245 |
| C23 | C26 | 1.387526 |
| C23 | H47 | 1.083988 |
| C24 | C25 | 1.396917 |
| C24 | C26 | 1.395196 |
| C25 | H48 | 1.084142 |
| C26 | H49 | 1.077389 |
| C28 | C31 | 1.390655 |
| C28 | C29 | 1.491606 |
| C28 | C30 | 1.389712 |
| C30 | C32 | 1.378724 |
| C31 | C33 | 1.378091 |
| C32 | C34 | 1.386208 |
| C32 | H52 | 1.081626 |
| C33 | C34 | 1.386921 |
| C33 | H53 | 1.081524 |
| C34 | H54 | 1.081343 |
Solvation input
| CPCM Dielectric | -0.04095661Eh |
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 | -2014.66389338 | Eh |
| Nuclear Repulsion | 3411.97359380 | Eh |
| Electronic Energy | -5426.63748718 | Eh |
| One Electron Energy | -9543.73015337 | Eh |
| Two Electron Energy | 4117.09266618 | Eh |
| Potential Energy | -4022.31826617 | Eh |
| Kinetic Energy | 2007.65437279 | Eh |
| Virial Ratio | 2.00349140 | |
| Dispersion correction | -0.027468076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.18850 | 28.69207 | 2.50357 |
| y | -7.86508 | 6.46965 | -1.39544 |
| z | 10.29394 | -9.52391 | 0.77003 |
| μ [Debye] | 7.54363 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66389338 | Eh |
| Final Single Point Energy | -2014.69136146 | |
| CPCM Dielectric | -0.04095661 | Eh |
| Nuclear Repulsion | 3411.9735938 | Eh |
| Dispersion correction | -0.027468076 | Eh |
Report data
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