GENERAL INFO
| Title: | Flucycloxuron_E_CONF318_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343991 |
| 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 | 1.732460 |
| F2 | C30 | 1.336424 |
| F3 | C31 | 1.334454 |
| O4 | C20 | 1.422041 |
| O4 | N7 | 1.371377 |
| O5 | C27 | 1.213946 |
| O6 | C29 | 1.215261 |
| N7 | C13 | 1.272878 |
| N8 | C24 | 1.398297 |
| N8 | C27 | 1.345916 |
| N8 | H50 | 1.015824 |
| N9 | C27 | 1.405972 |
| N9 | H51 | 1.012810 |
| N9 | C29 | 1.359479 |
| C10 | H35 | 1.083674 |
| C10 | C11 | 1.505184 |
| C10 | C12 | 1.506499 |
| C10 | C13 | 1.476013 |
| C11 | H37 | 1.082323 |
| C11 | C12 | 1.487438 |
| C11 | H36 | 1.082317 |
| C12 | H39 | 1.083080 |
| C12 | H38 | 1.082218 |
| C13 | C14 | 1.483663 |
| C14 | C16 | 1.391803 |
| C14 | C15 | 1.389921 |
| C15 | C17 | 1.387351 |
| C15 | H40 | 1.082605 |
| C16 | C18 | 1.385208 |
| C16 | H41 | 1.082981 |
| C17 | C19 | 1.384962 |
| C17 | H42 | 1.081650 |
| C18 | C19 | 1.386514 |
| C18 | H43 | 1.081670 |
| C20 | C21 | 1.500839 |
| C20 | H45 | 1.094021 |
| C20 | H44 | 1.091138 |
| C21 | C22 | 1.393132 |
| C21 | C23 | 1.388915 |
| C22 | C25 | 1.381547 |
| C22 | H46 | 1.082963 |
| C23 | H47 | 1.083887 |
| C23 | C26 | 1.388215 |
| C24 | C25 | 1.397668 |
| C24 | C26 | 1.394073 |
| C25 | H48 | 1.084063 |
| C26 | H49 | 1.077393 |
| C28 | C29 | 1.492236 |
| C28 | C31 | 1.388078 |
| C28 | C30 | 1.386573 |
| C30 | C32 | 1.379173 |
| C31 | C33 | 1.377898 |
| C32 | C34 | 1.386719 |
| C32 | H52 | 1.081561 |
| C33 | C34 | 1.387395 |
| C33 | H53 | 1.081620 |
| C34 | H54 | 1.081358 |
Solvation input
| CPCM Dielectric | -0.04080938Eh |
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 | -2014.66482738 | Eh |
| Nuclear Repulsion | 3352.56111721 | Eh |
| Electronic Energy | -5367.22594459 | Eh |
| One Electron Energy | -9424.95935179 | Eh |
| Two Electron Energy | 4057.73340720 | Eh |
| Potential Energy | -4022.32980194 | Eh |
| Kinetic Energy | 2007.66497456 | Eh |
| Virial Ratio | 2.00348656 | |
| Dispersion correction | -0.026108886 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.83446 | 28.16278 | 2.32832 |
| y | -6.85516 | 5.55614 | -1.29902 |
| z | 11.75191 | -10.90587 | 0.84604 |
| μ [Debye] | 7.10992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66482738 | Eh |
| Final Single Point Energy | -2014.69093627 | |
| CPCM Dielectric | -0.04080938 | Eh |
| Nuclear Repulsion | 3352.56111721 | Eh |
| Dispersion correction | -0.026108886 | Eh |
Report data
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