GENERAL INFO
| Title: | Flucycloxuron_E_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343949 |
| 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 | 1.732078 |
| F2 | C30 | 1.333873 |
| F3 | C31 | 1.336789 |
| O4 | C20 | 1.423480 |
| O4 | N7 | 1.364276 |
| O5 | C27 | 1.214339 |
| O6 | C29 | 1.214496 |
| N7 | C13 | 1.272133 |
| N8 | H50 | 1.015333 |
| N8 | C24 | 1.398624 |
| N8 | C27 | 1.346223 |
| N9 | C27 | 1.404559 |
| N9 | H51 | 1.012084 |
| N9 | C29 | 1.359945 |
| C10 | C12 | 1.504035 |
| C10 | H35 | 1.082449 |
| C10 | C13 | 1.486724 |
| C10 | C11 | 1.507888 |
| C11 | H36 | 1.082814 |
| C11 | C12 | 1.486323 |
| C11 | H37 | 1.082392 |
| C12 | H38 | 1.082369 |
| C12 | H39 | 1.082489 |
| C13 | C14 | 1.481811 |
| C14 | C15 | 1.394229 |
| C14 | C16 | 1.393278 |
| C15 | H40 | 1.081664 |
| C15 | C17 | 1.385363 |
| C16 | C18 | 1.385915 |
| C16 | H41 | 1.082940 |
| C17 | C19 | 1.386374 |
| C17 | H42 | 1.081793 |
| C18 | C19 | 1.385161 |
| C18 | H43 | 1.081708 |
| C20 | C21 | 1.499071 |
| C20 | H45 | 1.090924 |
| C20 | H44 | 1.094267 |
| C21 | C23 | 1.389223 |
| C21 | C22 | 1.391245 |
| C22 | H46 | 1.083104 |
| C22 | C25 | 1.381940 |
| C23 | C26 | 1.387622 |
| C23 | H47 | 1.084053 |
| C24 | C26 | 1.394902 |
| C24 | C25 | 1.396656 |
| C25 | H48 | 1.083911 |
| C26 | H49 | 1.077342 |
| C28 | C31 | 1.387374 |
| C28 | C29 | 1.492158 |
| C28 | C30 | 1.387916 |
| C30 | C32 | 1.378088 |
| C31 | C33 | 1.378912 |
| C32 | C34 | 1.387475 |
| C32 | H52 | 1.081932 |
| C33 | H53 | 1.081816 |
| C33 | C34 | 1.387038 |
| C34 | H54 | 1.081355 |
Solvation input
| CPCM Dielectric | -0.03963438Eh |
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 | -2014.66424861 | Eh |
| Nuclear Repulsion | 3286.56317788 | Eh |
| Electronic Energy | -5301.22742649 | Eh |
| One Electron Energy | -9293.14392273 | Eh |
| Two Electron Energy | 3991.91649624 | Eh |
| Potential Energy | -4022.32168892 | Eh |
| Kinetic Energy | 2007.65744031 | Eh |
| Virial Ratio | 2.00349004 | |
| Dispersion correction | -0.025038266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.74204 | 16.40910 | 2.66706 |
| y | 3.07909 | -3.54697 | -0.46788 |
| z | -17.49653 | 16.67975 | -0.81678 |
| μ [Debye] | 7.18896 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66424861 | Eh |
| Final Single Point Energy | -2014.68928687 | |
| CPCM Dielectric | -0.03963438 | Eh |
| Nuclear Repulsion | 3286.56317788 | Eh |
| Dispersion correction | -0.025038266 | Eh |
Report data
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