GENERAL INFO
| Title: | Flucycloxuron_Z_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343797 |
| 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 | 1.732232 |
| F2 | C30 | 1.333910 |
| F3 | C31 | 1.336317 |
| O4 | N7 | 1.362211 |
| O4 | C20 | 1.419053 |
| O5 | C27 | 1.214499 |
| O6 | C29 | 1.215305 |
| N7 | C13 | 1.275130 |
| N8 | H50 | 1.015808 |
| N8 | C24 | 1.398170 |
| N8 | C27 | 1.345599 |
| N9 | H51 | 1.012536 |
| N9 | C29 | 1.359046 |
| N9 | C27 | 1.405288 |
| C10 | C12 | 1.496797 |
| C10 | C13 | 1.486639 |
| C10 | H35 | 1.086049 |
| C10 | C11 | 1.502580 |
| C11 | C12 | 1.493253 |
| C11 | H36 | 1.083232 |
| C11 | H37 | 1.082466 |
| C12 | H39 | 1.083064 |
| C12 | H38 | 1.082441 |
| C13 | C14 | 1.476157 |
| C14 | C16 | 1.395422 |
| C14 | C15 | 1.393447 |
| C15 | C17 | 1.385723 |
| C15 | H40 | 1.082262 |
| C16 | C18 | 1.384255 |
| C16 | H41 | 1.082162 |
| C17 | H42 | 1.081658 |
| C17 | C19 | 1.385662 |
| C18 | C19 | 1.386536 |
| C18 | H43 | 1.081739 |
| C20 | H45 | 1.094531 |
| C20 | C21 | 1.500824 |
| C20 | H44 | 1.092056 |
| C21 | C22 | 1.393338 |
| C21 | C23 | 1.386117 |
| C22 | H46 | 1.083682 |
| C22 | C25 | 1.380342 |
| C23 | C26 | 1.389303 |
| C23 | H47 | 1.083752 |
| C24 | C25 | 1.398561 |
| C24 | C26 | 1.392533 |
| C25 | H48 | 1.084141 |
| C26 | H49 | 1.077330 |
| C28 | C29 | 1.491305 |
| C28 | C31 | 1.386726 |
| C28 | C30 | 1.387573 |
| C30 | C32 | 1.378229 |
| C31 | C33 | 1.378787 |
| C32 | C34 | 1.387557 |
| C32 | H52 | 1.081611 |
| C33 | C34 | 1.386874 |
| C33 | H53 | 1.081588 |
| C34 | H54 | 1.081377 |
Solvation input
| CPCM Dielectric | -0.04034986Eh |
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 | -2014.66600607 | Eh |
| Nuclear Repulsion | 3330.90288480 | Eh |
| Electronic Energy | -5345.56889087 | Eh |
| One Electron Energy | -9381.74459842 | Eh |
| Two Electron Energy | 4036.17570755 | Eh |
| Potential Energy | -4022.33843905 | Eh |
| Kinetic Energy | 2007.67243298 | Eh |
| Virial Ratio | 2.00348342 | |
| Dispersion correction | -0.025695458 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.85903 | -25.77330 | -1.91428 |
| y | -18.50821 | 18.89364 | 0.38543 |
| z | -12.45339 | 11.15855 | -1.29483 |
| μ [Debye] | 5.95541 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66600607 | Eh |
| Final Single Point Energy | -2014.69170153 | |
| CPCM Dielectric | -0.04034986 | Eh |
| Nuclear Repulsion | 3330.9028848 | Eh |
| Dispersion correction | -0.025695458 | Eh |
Report data
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