GENERAL INFO
| Title: | Flucycloxuron_E_CONF299_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343997 |
| 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 | 1.732636 |
| F2 | C30 | 1.333750 |
| F3 | C31 | 1.336732 |
| O4 | N7 | 1.368434 |
| O4 | C20 | 1.423350 |
| O5 | C27 | 1.214261 |
| O6 | C29 | 1.215782 |
| N7 | C13 | 1.271881 |
| N8 | C24 | 1.397307 |
| N8 | C27 | 1.345657 |
| N8 | H50 | 1.015993 |
| N9 | C27 | 1.405303 |
| N9 | H51 | 1.012030 |
| N9 | C29 | 1.359649 |
| C10 | C11 | 1.505988 |
| C10 | C12 | 1.505006 |
| C10 | H35 | 1.083711 |
| C10 | C13 | 1.476301 |
| C11 | H36 | 1.082925 |
| C11 | H37 | 1.082233 |
| C11 | C12 | 1.488109 |
| C12 | H39 | 1.082624 |
| C12 | H38 | 1.082293 |
| C13 | C14 | 1.484077 |
| C14 | C15 | 1.390403 |
| C14 | C16 | 1.391351 |
| C15 | C17 | 1.386822 |
| C15 | H40 | 1.082691 |
| C16 | H41 | 1.082765 |
| C16 | C18 | 1.385990 |
| C17 | H42 | 1.081650 |
| C17 | C19 | 1.385387 |
| C18 | H43 | 1.081739 |
| C18 | C19 | 1.386153 |
| C20 | H44 | 1.094045 |
| C20 | H45 | 1.090922 |
| C20 | C21 | 1.500144 |
| C21 | C22 | 1.389089 |
| C21 | C23 | 1.392932 |
| C22 | C25 | 1.388040 |
| C22 | H46 | 1.083858 |
| C23 | H47 | 1.082646 |
| C23 | C26 | 1.381157 |
| C24 | C26 | 1.397513 |
| C24 | C25 | 1.393969 |
| C25 | H48 | 1.077442 |
| C26 | H49 | 1.084082 |
| C28 | C31 | 1.388329 |
| C28 | C30 | 1.389900 |
| C28 | C29 | 1.490330 |
| C30 | C32 | 1.378059 |
| C31 | C33 | 1.378901 |
| C32 | H52 | 1.081688 |
| C32 | C34 | 1.387363 |
| C33 | H53 | 1.081633 |
| C33 | C34 | 1.386462 |
| C34 | H54 | 1.081390 |
Solvation input
| CPCM Dielectric | -0.04100304Eh |
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 | -2014.66543018 | Eh |
| Nuclear Repulsion | 3308.52203534 | Eh |
| Electronic Energy | -5323.18746551 | Eh |
| One Electron Energy | -9337.06189936 | Eh |
| Two Electron Energy | 4013.87443385 | Eh |
| Potential Energy | -4022.33662630 | Eh |
| Kinetic Energy | 2007.67119612 | Eh |
| Virial Ratio | 2.00348375 | |
| Dispersion correction | -0.025396192 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.74769 | 22.36667 | 2.61898 |
| y | -1.83178 | 1.01903 | -0.81275 |
| z | -17.33359 | 16.48356 | -0.85003 |
| μ [Debye] | 7.29729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66543018 | Eh |
| Final Single Point Energy | -2014.69082637 | |
| CPCM Dielectric | -0.04100304 | Eh |
| Nuclear Repulsion | 3308.52203534 | Eh |
| Dispersion correction | -0.025396192 | Eh |
Report data
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