GENERAL INFO
| Title: | Flucycloxuron_E_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344060 |
| 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 | 1.731537 |
| F2 | C30 | 1.334080 |
| F3 | C31 | 1.336223 |
| O4 | C20 | 1.414876 |
| O4 | N7 | 1.371156 |
| O5 | C27 | 1.214500 |
| O6 | C29 | 1.215177 |
| N7 | C13 | 1.272348 |
| N8 | C27 | 1.345606 |
| N8 | C24 | 1.399576 |
| N8 | H50 | 1.015314 |
| N9 | H51 | 1.012432 |
| N9 | C27 | 1.405656 |
| N9 | C29 | 1.359932 |
| C10 | C13 | 1.482431 |
| C10 | C11 | 1.495600 |
| C10 | H35 | 1.084296 |
| C10 | C12 | 1.511355 |
| C11 | C12 | 1.490834 |
| C11 | H37 | 1.082425 |
| C11 | H36 | 1.081757 |
| C12 | H39 | 1.083101 |
| C12 | H38 | 1.082515 |
| C13 | C14 | 1.481373 |
| C14 | C15 | 1.393637 |
| C14 | C16 | 1.393376 |
| C15 | C17 | 1.385302 |
| C15 | H40 | 1.081600 |
| C16 | H41 | 1.082553 |
| C16 | C18 | 1.385651 |
| C17 | H42 | 1.081699 |
| C17 | C19 | 1.386312 |
| C18 | C19 | 1.385387 |
| C18 | H43 | 1.081727 |
| C20 | C21 | 1.503162 |
| C20 | H44 | 1.094954 |
| C20 | H45 | 1.092613 |
| C21 | C22 | 1.393386 |
| C21 | C23 | 1.386390 |
| C22 | H46 | 1.083290 |
| C22 | C25 | 1.380622 |
| C23 | C26 | 1.389408 |
| C23 | H47 | 1.083928 |
| C24 | C26 | 1.393139 |
| C24 | C25 | 1.398060 |
| C25 | H48 | 1.084321 |
| C26 | H49 | 1.077198 |
| C28 | C29 | 1.492598 |
| C28 | C30 | 1.388492 |
| C28 | C31 | 1.387941 |
| C30 | C32 | 1.378413 |
| C31 | C33 | 1.378854 |
| C32 | H52 | 1.081692 |
| C32 | C34 | 1.387368 |
| C33 | H53 | 1.081674 |
| C33 | C34 | 1.386612 |
| C34 | H54 | 1.081379 |
Solvation input
| CPCM Dielectric | -0.03968255Eh |
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 | -2014.66530046 | Eh |
| Nuclear Repulsion | 3333.10284394 | Eh |
| Electronic Energy | -5347.76814439 | Eh |
| One Electron Energy | -9386.08117052 | Eh |
| Two Electron Energy | 4038.31302613 | Eh |
| Potential Energy | -4022.31029936 | Eh |
| Kinetic Energy | 2007.64499890 | Eh |
| Virial Ratio | 2.00349678 | |
| Dispersion correction | -0.025709233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.36650 | 23.84325 | 2.47676 |
| y | 16.08706 | -15.85930 | 0.22776 |
| z | -4.98696 | 4.29488 | -0.69208 |
| μ [Debye] | 6.56216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66530046 | Eh |
| Final Single Point Energy | -2014.69100969 | |
| CPCM Dielectric | -0.03968255 | Eh |
| Nuclear Repulsion | 3333.10284394 | Eh |
| Dispersion correction | -0.025709233 | Eh |
Report data
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