GENERAL INFO
| Title: | Flucycloxuron_E_CONF182_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344044 |
| 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 | 1.732103 |
| F2 | C30 | 1.336192 |
| F3 | C31 | 1.334212 |
| O4 | C20 | 1.422380 |
| O4 | N7 | 1.365972 |
| O5 | C27 | 1.214049 |
| O6 | C29 | 1.215012 |
| N7 | C13 | 1.272467 |
| N8 | C27 | 1.346965 |
| N8 | C24 | 1.400911 |
| N8 | H50 | 1.015135 |
| N9 | H51 | 1.012710 |
| N9 | C27 | 1.405136 |
| N9 | C29 | 1.359740 |
| C10 | C13 | 1.482894 |
| C10 | H35 | 1.084140 |
| C10 | C11 | 1.510626 |
| C10 | C12 | 1.495952 |
| C11 | H36 | 1.083105 |
| C11 | H37 | 1.082612 |
| C11 | C12 | 1.490932 |
| C12 | H38 | 1.082392 |
| C12 | H39 | 1.081506 |
| C13 | C14 | 1.481424 |
| C14 | C16 | 1.394323 |
| C14 | C15 | 1.392416 |
| C15 | C17 | 1.386462 |
| C15 | H40 | 1.082739 |
| C16 | C18 | 1.384555 |
| C16 | H41 | 1.081698 |
| C17 | H42 | 1.081649 |
| C17 | C19 | 1.385227 |
| C18 | H43 | 1.081646 |
| C18 | C19 | 1.386431 |
| C20 | C21 | 1.501726 |
| C20 | H44 | 1.093586 |
| C20 | H45 | 1.091114 |
| C21 | C22 | 1.392170 |
| C21 | C23 | 1.390812 |
| C22 | C25 | 1.386148 |
| C22 | H46 | 1.082953 |
| C23 | C26 | 1.384092 |
| C23 | H47 | 1.083669 |
| C24 | C26 | 1.393788 |
| C24 | C25 | 1.394935 |
| C25 | H48 | 1.078372 |
| C26 | H49 | 1.083847 |
| C28 | C31 | 1.388680 |
| C28 | C29 | 1.492515 |
| C28 | C30 | 1.387775 |
| C30 | C32 | 1.378737 |
| C31 | C33 | 1.378380 |
| C32 | C34 | 1.386461 |
| C32 | H52 | 1.081630 |
| C33 | H53 | 1.081562 |
| C33 | C34 | 1.387484 |
| C34 | H54 | 1.081388 |
Solvation input
| CPCM Dielectric | -0.03983462Eh |
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 | -2014.66452657 | Eh |
| Nuclear Repulsion | 3293.52192449 | Eh |
| Electronic Energy | -5308.18645106 | Eh |
| One Electron Energy | -9307.09357694 | Eh |
| Two Electron Energy | 3998.90712588 | Eh |
| Potential Energy | -4022.31141448 | Eh |
| Kinetic Energy | 2007.64688791 | Eh |
| Virial Ratio | 2.00349545 | |
| Dispersion correction | -0.025159934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.44078 | 31.65075 | 2.20998 |
| y | 16.93168 | -16.22616 | 0.70552 |
| z | -0.02094 | -0.09591 | -0.11685 |
| μ [Debye] | 5.90410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66452657 | Eh |
| Final Single Point Energy | -2014.6896865 | |
| CPCM Dielectric | -0.03983462 | Eh |
| Nuclear Repulsion | 3293.52192449 | Eh |
| Dispersion correction | -0.025159934 | Eh |
Report data
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