GENERAL INFO
| Title: | Flucycloxuron_E_CONF154_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344048 |
| 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 | 1.731925 |
| F2 | C30 | 1.336703 |
| F3 | C31 | 1.333636 |
| O4 | N7 | 1.366468 |
| O4 | C20 | 1.421562 |
| O5 | C27 | 1.214423 |
| O6 | C29 | 1.214799 |
| N7 | C13 | 1.271736 |
| N8 | C27 | 1.346134 |
| N8 | C24 | 1.399026 |
| N8 | H50 | 1.015309 |
| N9 | C27 | 1.404738 |
| N9 | H51 | 1.012409 |
| N9 | C29 | 1.359867 |
| C10 | C11 | 1.495682 |
| C10 | H35 | 1.083523 |
| C10 | C12 | 1.511185 |
| C10 | C13 | 1.482599 |
| C11 | H36 | 1.081329 |
| C11 | C12 | 1.489971 |
| C11 | H37 | 1.082124 |
| C12 | H38 | 1.082155 |
| C12 | H39 | 1.082786 |
| C13 | C14 | 1.481084 |
| C14 | C15 | 1.393822 |
| C14 | C16 | 1.392915 |
| C15 | C17 | 1.385302 |
| C15 | H40 | 1.081667 |
| C16 | H41 | 1.082643 |
| C16 | C18 | 1.385902 |
| C17 | C19 | 1.386231 |
| C17 | H42 | 1.081614 |
| C18 | C19 | 1.385376 |
| C18 | H43 | 1.081600 |
| C20 | H44 | 1.094231 |
| C20 | C21 | 1.500039 |
| C20 | H45 | 1.091341 |
| C21 | C23 | 1.390003 |
| C21 | C22 | 1.389849 |
| C22 | H46 | 1.083474 |
| C22 | C25 | 1.383255 |
| C23 | C26 | 1.386348 |
| C23 | H47 | 1.083922 |
| C24 | C25 | 1.396115 |
| C24 | C26 | 1.395818 |
| C25 | H48 | 1.083866 |
| C26 | H49 | 1.077284 |
| C28 | C30 | 1.388088 |
| C28 | C31 | 1.388391 |
| C28 | C29 | 1.492598 |
| C30 | C32 | 1.378772 |
| C31 | C33 | 1.378236 |
| C32 | H52 | 1.081467 |
| C32 | C34 | 1.386525 |
| C33 | H53 | 1.081619 |
| C33 | C34 | 1.387032 |
| C34 | H54 | 1.081307 |
Solvation input
| CPCM Dielectric | -0.03992126Eh |
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 | -2014.66556233 | Eh |
| Nuclear Repulsion | 3314.95509665 | Eh |
| Electronic Energy | -5329.62065897 | Eh |
| One Electron Energy | -9349.98789152 | Eh |
| Two Electron Energy | 4020.36723255 | Eh |
| Potential Energy | -4022.33103087 | Eh |
| Kinetic Energy | 2007.66546854 | Eh |
| Virial Ratio | 2.00348668 | |
| Dispersion correction | -0.025360022 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.94817 | 16.58685 | 2.63868 |
| y | -4.70585 | 3.67942 | -1.02643 |
| z | -16.34680 | 15.97781 | -0.36899 |
| μ [Debye] | 7.25743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66556233 | Eh |
| Final Single Point Energy | -2014.69092235 | |
| CPCM Dielectric | -0.03992126 | Eh |
| Nuclear Repulsion | 3314.95509665 | Eh |
| Dispersion correction | -0.025360022 | Eh |
Report data
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