GENERAL INFO
| Title: | Flucycloxuron_E_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344051 |
| 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 | 1.731420 |
| F2 | C30 | 1.333934 |
| F3 | C31 | 1.335824 |
| O4 | C20 | 1.414053 |
| O4 | N7 | 1.369044 |
| O5 | C27 | 1.214674 |
| O6 | C29 | 1.215057 |
| N7 | C13 | 1.272074 |
| N8 | C24 | 1.400085 |
| N8 | H50 | 1.015156 |
| N8 | C27 | 1.345605 |
| N9 | C29 | 1.360367 |
| N9 | H51 | 1.012458 |
| N9 | C27 | 1.405105 |
| C10 | C12 | 1.510562 |
| C10 | H35 | 1.083964 |
| C10 | C13 | 1.482566 |
| C10 | C11 | 1.495047 |
| C11 | H36 | 1.081394 |
| C11 | H37 | 1.082326 |
| C11 | C12 | 1.490292 |
| C12 | H39 | 1.083025 |
| C12 | H38 | 1.082396 |
| C13 | C14 | 1.481105 |
| C14 | C15 | 1.393259 |
| C14 | C16 | 1.393895 |
| C15 | C17 | 1.385734 |
| C15 | H40 | 1.082528 |
| C16 | H41 | 1.081519 |
| C16 | C18 | 1.385259 |
| C17 | H42 | 1.081523 |
| C17 | C19 | 1.385199 |
| C18 | H43 | 1.081698 |
| C18 | C19 | 1.386266 |
| C20 | C21 | 1.503279 |
| C20 | H45 | 1.092726 |
| C20 | H44 | 1.094700 |
| C21 | C22 | 1.392755 |
| C21 | C23 | 1.387172 |
| C22 | C25 | 1.381277 |
| C22 | H46 | 1.083223 |
| C23 | H47 | 1.083905 |
| C23 | C26 | 1.389080 |
| C24 | C25 | 1.396924 |
| C24 | C26 | 1.392931 |
| C25 | H48 | 1.083957 |
| C26 | H49 | 1.077716 |
| C28 | C29 | 1.491949 |
| C28 | C31 | 1.387808 |
| C28 | C30 | 1.388491 |
| C30 | C32 | 1.378666 |
| C31 | C33 | 1.378504 |
| C32 | H52 | 1.081602 |
| C32 | C34 | 1.387381 |
| C33 | H53 | 1.081594 |
| C33 | C34 | 1.386331 |
| C34 | H54 | 1.081342 |
Solvation input
| CPCM Dielectric | -0.04004832Eh |
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 | -2014.66543425 | Eh |
| Nuclear Repulsion | 3305.51953939 | Eh |
| Electronic Energy | -5320.18497363 | Eh |
| One Electron Energy | -9330.94329127 | Eh |
| Two Electron Energy | 4010.75831764 | Eh |
| Potential Energy | -4022.32407066 | Eh |
| Kinetic Energy | 2007.65863641 | Eh |
| Virial Ratio | 2.00349003 | |
| Dispersion correction | -0.025317862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.66147 | 20.07634 | 2.41487 |
| y | 4.24813 | -4.98268 | -0.73456 |
| z | -18.25297 | 17.83967 | -0.41330 |
| μ [Debye] | 6.50123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66543425 | Eh |
| Final Single Point Energy | -2014.69075211 | |
| CPCM Dielectric | -0.04004832 | Eh |
| Nuclear Repulsion | 3305.51953939 | Eh |
| Dispersion correction | -0.025317862 | Eh |
Report data
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