GENERAL INFO
| Title: | Flucycloxuron_E_CONF241_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344026 |
| 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 | 1.732495 |
| F2 | C30 | 1.332776 |
| F3 | C31 | 1.336794 |
| O4 | N7 | 1.374499 |
| O4 | C20 | 1.413680 |
| O5 | C27 | 1.214546 |
| O6 | C29 | 1.215254 |
| N7 | C13 | 1.272151 |
| N8 | H50 | 1.015138 |
| N8 | C24 | 1.398968 |
| N8 | C27 | 1.345985 |
| N9 | H51 | 1.011271 |
| N9 | C27 | 1.404726 |
| N9 | C29 | 1.360645 |
| C10 | H35 | 1.083597 |
| C10 | C11 | 1.506354 |
| C10 | C12 | 1.505573 |
| C10 | C13 | 1.475485 |
| C11 | H36 | 1.082661 |
| C11 | H37 | 1.082127 |
| C11 | C12 | 1.487709 |
| C12 | H38 | 1.082144 |
| C12 | H39 | 1.082683 |
| C13 | C14 | 1.484906 |
| C14 | C15 | 1.390402 |
| C14 | C16 | 1.391243 |
| C15 | C17 | 1.386925 |
| C15 | H40 | 1.082566 |
| C16 | H41 | 1.082828 |
| C16 | C18 | 1.386020 |
| C17 | C19 | 1.385550 |
| C17 | H42 | 1.081671 |
| C18 | C19 | 1.385985 |
| C18 | H43 | 1.081608 |
| C20 | H44 | 1.092576 |
| C20 | C21 | 1.503524 |
| C20 | H45 | 1.094794 |
| C21 | C23 | 1.389939 |
| C21 | C22 | 1.389635 |
| C22 | H46 | 1.083592 |
| C22 | C25 | 1.383737 |
| C23 | C26 | 1.386115 |
| C23 | H47 | 1.083426 |
| C24 | C25 | 1.395715 |
| C24 | C26 | 1.395398 |
| C25 | H48 | 1.084007 |
| C26 | H49 | 1.077234 |
| C28 | C29 | 1.491302 |
| C28 | C31 | 1.389348 |
| C28 | C30 | 1.390416 |
| C30 | C32 | 1.378214 |
| C31 | C33 | 1.379020 |
| C32 | H52 | 1.081613 |
| C32 | C34 | 1.386891 |
| C33 | H53 | 1.081499 |
| C33 | C34 | 1.386445 |
| C34 | H54 | 1.081365 |
Solvation input
| CPCM Dielectric | -0.04150757Eh |
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 | -2014.66542644 | Eh |
| Nuclear Repulsion | 3330.12639102 | Eh |
| Electronic Energy | -5344.79181745 | Eh |
| One Electron Energy | -9380.23958601 | Eh |
| Two Electron Energy | 4035.44776856 | Eh |
| Potential Energy | -4022.32453324 | Eh |
| Kinetic Energy | 2007.65910680 | Eh |
| Virial Ratio | 2.00348980 | |
| Dispersion correction | -0.026236666 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.65524 | 28.01658 | 2.36133 |
| y | -6.22700 | 5.40182 | -0.82517 |
| z | 11.78040 | -10.83117 | 0.94924 |
| μ [Debye] | 6.80037 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66542644 | Eh |
| Final Single Point Energy | -2014.6916631 | |
| CPCM Dielectric | -0.04150757 | Eh |
| Nuclear Repulsion | 3330.12639102 | Eh |
| Dispersion correction | -0.026236666 | Eh |
Report data
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