GENERAL INFO
| Title: | Flucycloxuron_E_CONF201_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344039 |
| 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 | 1.731798 |
| F2 | C30 | 1.336314 |
| F3 | C31 | 1.333827 |
| O4 | C20 | 1.422009 |
| O4 | N7 | 1.366177 |
| O5 | C27 | 1.214228 |
| O6 | C29 | 1.215082 |
| N7 | C13 | 1.272530 |
| N8 | C24 | 1.399551 |
| N8 | C27 | 1.346457 |
| N8 | H50 | 1.015422 |
| N9 | H51 | 1.012936 |
| N9 | C27 | 1.405372 |
| N9 | C29 | 1.360185 |
| C10 | C13 | 1.482425 |
| C10 | C12 | 1.495410 |
| C10 | C11 | 1.510478 |
| C10 | H35 | 1.084041 |
| C11 | H36 | 1.082957 |
| C11 | C12 | 1.490499 |
| C11 | H37 | 1.082430 |
| C12 | H38 | 1.082374 |
| C12 | H39 | 1.081443 |
| C13 | C14 | 1.481880 |
| C14 | C15 | 1.394260 |
| C14 | C16 | 1.392679 |
| C15 | C17 | 1.384765 |
| C15 | H40 | 1.081574 |
| C16 | C18 | 1.386280 |
| C16 | H41 | 1.082646 |
| C17 | H42 | 1.081686 |
| C17 | C19 | 1.386678 |
| C18 | H43 | 1.081656 |
| C18 | C19 | 1.384975 |
| C20 | C21 | 1.500216 |
| C20 | H44 | 1.093928 |
| C20 | H45 | 1.091113 |
| C21 | C22 | 1.391710 |
| C21 | C23 | 1.390049 |
| C22 | H46 | 1.083619 |
| C22 | C25 | 1.382427 |
| C23 | C26 | 1.387359 |
| C23 | H47 | 1.083075 |
| C24 | C26 | 1.393963 |
| C24 | C25 | 1.395761 |
| C25 | H48 | 1.083738 |
| C26 | H49 | 1.077800 |
| C28 | C29 | 1.492186 |
| C28 | C31 | 1.388675 |
| C28 | C30 | 1.387712 |
| C30 | C32 | 1.378958 |
| C31 | C33 | 1.378374 |
| C32 | H52 | 1.081510 |
| C32 | C34 | 1.386335 |
| C33 | H53 | 1.081574 |
| C33 | C34 | 1.387171 |
| C34 | H54 | 1.081368 |
Solvation input
| CPCM Dielectric | -0.04022626Eh |
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 | -2014.66527543 | Eh |
| Nuclear Repulsion | 3301.56500791 | Eh |
| Electronic Energy | -5316.23028334 | Eh |
| One Electron Energy | -9323.13415424 | Eh |
| Two Electron Energy | 4006.90387091 | Eh |
| Potential Energy | -4022.32282476 | Eh |
| Kinetic Energy | 2007.65754933 | Eh |
| Virial Ratio | 2.00349050 | |
| Dispersion correction | -0.025255679 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.61187 | 29.92335 | 2.31149 |
| y | 16.69403 | -16.34037 | 0.35366 |
| z | -4.38683 | 3.95782 | -0.42901 |
| μ [Debye] | 6.04290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66527543 | Eh |
| Final Single Point Energy | -2014.69053111 | |
| CPCM Dielectric | -0.04022626 | Eh |
| Nuclear Repulsion | 3301.56500791 | Eh |
| Dispersion correction | -0.025255679 | Eh |
Report data
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