GENERAL INFO
| Title: | Flucycloxuron_Z_CONF249_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343773 |
| 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 | 1.732245 |
| F2 | C30 | 1.333935 |
| F3 | C31 | 1.336102 |
| O4 | N7 | 1.373577 |
| O4 | C20 | 1.411107 |
| O5 | C27 | 1.214685 |
| O6 | C29 | 1.215408 |
| N7 | C13 | 1.273291 |
| N8 | C24 | 1.400134 |
| N8 | H50 | 1.015320 |
| N8 | C27 | 1.345506 |
| N9 | H51 | 1.012368 |
| N9 | C29 | 1.359373 |
| N9 | C27 | 1.406034 |
| C10 | C11 | 1.506286 |
| C10 | C12 | 1.512369 |
| C10 | H35 | 1.080876 |
| C10 | C13 | 1.476418 |
| C11 | H36 | 1.081530 |
| C11 | H37 | 1.082232 |
| C11 | C12 | 1.483824 |
| C12 | H38 | 1.082107 |
| C12 | H39 | 1.082878 |
| C13 | C14 | 1.485546 |
| C14 | C16 | 1.391050 |
| C14 | C15 | 1.391439 |
| C15 | C17 | 1.385963 |
| C15 | H40 | 1.082754 |
| C16 | C18 | 1.386587 |
| C16 | H41 | 1.082713 |
| C17 | H42 | 1.081576 |
| C17 | C19 | 1.386294 |
| C18 | H43 | 1.081643 |
| C18 | C19 | 1.385252 |
| C20 | C21 | 1.504269 |
| C20 | H44 | 1.095128 |
| C20 | H45 | 1.092937 |
| C21 | C23 | 1.387430 |
| C21 | C22 | 1.392264 |
| C22 | C25 | 1.382410 |
| C22 | H46 | 1.082969 |
| C23 | C26 | 1.388454 |
| C23 | H47 | 1.084061 |
| C24 | C25 | 1.397140 |
| C24 | C26 | 1.393488 |
| C25 | H48 | 1.084162 |
| C26 | H49 | 1.077214 |
| C28 | C30 | 1.388769 |
| C28 | C31 | 1.387744 |
| C28 | C29 | 1.493059 |
| C30 | C32 | 1.378124 |
| C31 | C33 | 1.379084 |
| C32 | H52 | 1.081613 |
| C32 | C34 | 1.387280 |
| C33 | H53 | 1.081593 |
| C33 | C34 | 1.386293 |
| C34 | H54 | 1.081411 |
Solvation input
| CPCM Dielectric | -0.04181429Eh |
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 | -2014.66569930 | Eh |
| Nuclear Repulsion | 3296.05837145 | Eh |
| Electronic Energy | -5310.72407075 | Eh |
| One Electron Energy | -9312.04315242 | Eh |
| Two Electron Energy | 4001.31908167 | Eh |
| Potential Energy | -4022.30978613 | Eh |
| Kinetic Energy | 2007.64408683 | Eh |
| Virial Ratio | 2.00349744 | |
| Dispersion correction | -0.025094540 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.63206 | -27.35633 | -1.72427 |
| y | -19.94271 | 20.06346 | 0.12074 |
| z | 6.86708 | -5.43036 | 1.43672 |
| μ [Debye] | 5.71304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6656993 | Eh |
| Final Single Point Energy | -2014.69079384 | |
| CPCM Dielectric | -0.04181429 | Eh |
| Nuclear Repulsion | 3296.05837145 | Eh |
| Dispersion correction | -0.025094540 | Eh |
Report data
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