GENERAL INFO
| Title: | Flucycloxuron_E_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343947 |
| 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 | 1.731235 |
| F2 | C30 | 1.334258 |
| F3 | C31 | 1.336623 |
| O4 | C20 | 1.414818 |
| O4 | N7 | 1.370487 |
| O5 | C27 | 1.214589 |
| O6 | C29 | 1.215444 |
| N7 | C13 | 1.272202 |
| N8 | C27 | 1.345271 |
| N8 | C24 | 1.399465 |
| N8 | H50 | 1.015764 |
| N9 | C29 | 1.359102 |
| N9 | C27 | 1.406069 |
| N9 | H51 | 1.012774 |
| C10 | C11 | 1.496063 |
| C10 | C13 | 1.483068 |
| C10 | H35 | 1.083589 |
| C10 | C12 | 1.511951 |
| C11 | H36 | 1.081136 |
| C11 | H37 | 1.082005 |
| C11 | C12 | 1.490194 |
| C12 | H38 | 1.082173 |
| C12 | H39 | 1.082696 |
| C13 | C14 | 1.480864 |
| C14 | C15 | 1.393721 |
| C14 | C16 | 1.393137 |
| C15 | C17 | 1.385152 |
| C15 | H40 | 1.081586 |
| C16 | H41 | 1.082642 |
| C16 | C18 | 1.385709 |
| C17 | C19 | 1.385977 |
| C17 | H42 | 1.081641 |
| C18 | C19 | 1.385367 |
| C18 | H43 | 1.081655 |
| C20 | H44 | 1.094997 |
| C20 | C21 | 1.503139 |
| C20 | H45 | 1.092596 |
| C21 | C23 | 1.392926 |
| C21 | C22 | 1.386898 |
| C22 | H46 | 1.083850 |
| C22 | C25 | 1.389299 |
| C23 | C26 | 1.380827 |
| C23 | H47 | 1.083257 |
| C24 | C26 | 1.397352 |
| C24 | C25 | 1.392509 |
| C25 | H48 | 1.077785 |
| C26 | H49 | 1.083865 |
| C28 | C29 | 1.491840 |
| C28 | C31 | 1.387362 |
| C28 | C30 | 1.388483 |
| C30 | C32 | 1.378252 |
| C31 | C33 | 1.378865 |
| C32 | H52 | 1.081575 |
| C32 | C34 | 1.387404 |
| C33 | H53 | 1.081458 |
| C33 | C34 | 1.386511 |
| C34 | H54 | 1.081267 |
Solvation input
| CPCM Dielectric | -0.03987828Eh |
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 | -2014.66548431 | Eh |
| Nuclear Repulsion | 3327.15370070 | Eh |
| Electronic Energy | -5341.81918501 | Eh |
| One Electron Energy | -9374.18936475 | Eh |
| Two Electron Energy | 4032.37017974 | Eh |
| Potential Energy | -4022.32511801 | Eh |
| Kinetic Energy | 2007.65963370 | Eh |
| Virial Ratio | 2.00348956 | |
| Dispersion correction | -0.025702952 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.71698 | 20.19791 | 2.48093 |
| y | 6.54657 | -7.28685 | -0.74028 |
| z | -17.00777 | 16.44275 | -0.56502 |
| μ [Debye] | 6.73566 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66548431 | Eh |
| Final Single Point Energy | -2014.69118726 | |
| CPCM Dielectric | -0.03987828 | Eh |
| Nuclear Repulsion | 3327.1537007 | Eh |
| Dispersion correction | -0.025702952 | Eh |
Report data
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