GENERAL INFO
| Title: | Flucycloxuron_E_CONF309_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343993 |
| 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 | 1.732885 |
| F2 | C30 | 1.333556 |
| F3 | C31 | 1.335873 |
| O4 | N7 | 1.369689 |
| O4 | C20 | 1.422035 |
| O5 | C27 | 1.214468 |
| O6 | C29 | 1.215795 |
| N7 | C13 | 1.272429 |
| N8 | C24 | 1.397549 |
| N8 | C27 | 1.346138 |
| N8 | H50 | 1.016107 |
| N9 | C27 | 1.404855 |
| N9 | H51 | 1.012397 |
| N9 | C29 | 1.359920 |
| C10 | C12 | 1.504145 |
| C10 | C13 | 1.475748 |
| C10 | H35 | 1.083635 |
| C10 | C11 | 1.505805 |
| C11 | C12 | 1.487679 |
| C11 | H36 | 1.082963 |
| C11 | H37 | 1.082203 |
| C12 | H38 | 1.082310 |
| C12 | H39 | 1.082329 |
| C13 | C14 | 1.484075 |
| C14 | C16 | 1.391640 |
| C14 | C15 | 1.389912 |
| C15 | H40 | 1.082596 |
| C15 | C17 | 1.387059 |
| C16 | C18 | 1.385595 |
| C16 | H41 | 1.082831 |
| C17 | C19 | 1.385011 |
| C17 | H42 | 1.081513 |
| C18 | C19 | 1.386257 |
| C18 | H43 | 1.081628 |
| C20 | H45 | 1.091079 |
| C20 | C21 | 1.500201 |
| C20 | H44 | 1.093854 |
| C21 | C23 | 1.389206 |
| C21 | C22 | 1.391863 |
| C22 | H46 | 1.083612 |
| C22 | C25 | 1.381429 |
| C23 | C26 | 1.388159 |
| C23 | H47 | 1.083125 |
| C24 | C25 | 1.396996 |
| C24 | C26 | 1.394295 |
| C25 | H48 | 1.083912 |
| C26 | H49 | 1.077258 |
| C28 | C29 | 1.490361 |
| C28 | C30 | 1.388908 |
| C28 | C31 | 1.387343 |
| C30 | C32 | 1.378058 |
| C31 | C33 | 1.378977 |
| C32 | C34 | 1.387448 |
| C32 | H52 | 1.081621 |
| C33 | H53 | 1.081549 |
| C33 | C34 | 1.386511 |
| C34 | H54 | 1.081350 |
Solvation input
| CPCM Dielectric | -0.04122071Eh |
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 | -2014.66541186 | Eh |
| Nuclear Repulsion | 3340.22275213 | Eh |
| Electronic Energy | -5354.88816399 | Eh |
| One Electron Energy | -9400.37384793 | Eh |
| Two Electron Energy | 4045.48568394 | Eh |
| Potential Energy | -4022.34407545 | Eh |
| Kinetic Energy | 2007.67866359 | Eh |
| Virial Ratio | 2.00348001 | |
| Dispersion correction | -0.025916106 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.00538 | 28.45491 | 2.44953 |
| y | 6.32019 | -6.68264 | -0.36245 |
| z | -14.60068 | 14.02861 | -0.57207 |
| μ [Debye] | 6.45978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66541186 | Eh |
| Final Single Point Energy | -2014.69132796 | |
| CPCM Dielectric | -0.04122071 | Eh |
| Nuclear Repulsion | 3340.22275213 | Eh |
| Dispersion correction | -0.025916106 | Eh |
Report data
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