GENERAL INFO
| Title: | Flucycloxuron_E_CONF304_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343995 |
| 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 | 1.732440 |
| F2 | C30 | 1.336461 |
| F3 | C31 | 1.333536 |
| O4 | C20 | 1.414009 |
| O4 | N7 | 1.372163 |
| O5 | C27 | 1.214859 |
| O6 | C29 | 1.215917 |
| N7 | C13 | 1.271846 |
| N8 | C27 | 1.344923 |
| N8 | C24 | 1.398743 |
| N8 | H50 | 1.015874 |
| N9 | H51 | 1.012614 |
| N9 | C27 | 1.405525 |
| N9 | C29 | 1.360287 |
| C10 | H35 | 1.083599 |
| C10 | C13 | 1.475998 |
| C10 | C11 | 1.506373 |
| C10 | C12 | 1.505124 |
| C11 | H37 | 1.082236 |
| C11 | H36 | 1.082904 |
| C11 | C12 | 1.487893 |
| C12 | H39 | 1.082878 |
| C12 | H38 | 1.082272 |
| C13 | C14 | 1.484314 |
| C14 | C16 | 1.390707 |
| C14 | C15 | 1.390816 |
| C15 | C17 | 1.386617 |
| C15 | H40 | 1.082832 |
| C16 | H41 | 1.082747 |
| C16 | C18 | 1.386461 |
| C17 | C19 | 1.385802 |
| C17 | H42 | 1.081684 |
| C18 | C19 | 1.385935 |
| C18 | H43 | 1.081774 |
| C20 | C21 | 1.502857 |
| C20 | H45 | 1.092764 |
| C20 | H44 | 1.095201 |
| C21 | C23 | 1.392548 |
| C21 | C22 | 1.387126 |
| C22 | H46 | 1.084064 |
| C22 | C25 | 1.389301 |
| C23 | C26 | 1.380681 |
| C23 | H47 | 1.083231 |
| C24 | C25 | 1.392773 |
| C24 | C26 | 1.397708 |
| C25 | H48 | 1.077776 |
| C26 | H49 | 1.084196 |
| C28 | C29 | 1.490433 |
| C28 | C31 | 1.389716 |
| C28 | C30 | 1.388202 |
| C30 | C32 | 1.378826 |
| C31 | C33 | 1.378056 |
| C32 | C34 | 1.386508 |
| C32 | H52 | 1.081783 |
| C33 | H53 | 1.081700 |
| C33 | C34 | 1.387362 |
| C34 | H54 | 1.081439 |
Solvation input
| CPCM Dielectric | -0.04238979Eh |
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 | -2014.66614248 | Eh |
| Nuclear Repulsion | 3286.59691916 | Eh |
| Electronic Energy | -5301.26306164 | Eh |
| One Electron Energy | -9293.09752324 | Eh |
| Two Electron Energy | 3991.83446160 | Eh |
| Potential Energy | -4022.32119904 | Eh |
| Kinetic Energy | 2007.65505656 | Eh |
| Virial Ratio | 2.00349218 | |
| Dispersion correction | -0.025458314 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.18158 | 22.54282 | 2.36123 |
| y | 4.35228 | -5.01023 | -0.65794 |
| z | -15.92255 | 15.29961 | -0.62294 |
| μ [Debye] | 6.42847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66614248 | Eh |
| Final Single Point Energy | -2014.69160079 | |
| CPCM Dielectric | -0.04238979 | Eh |
| Nuclear Repulsion | 3286.59691916 | Eh |
| Dispersion correction | -0.025458314 | Eh |
Report data
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