GENERAL INFO
| Title: | Flucycloxuron_E_CONF321_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343990 |
| 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 | 1.732631 |
| F2 | C30 | 1.335993 |
| F3 | C31 | 1.334433 |
| O4 | N7 | 1.372979 |
| O4 | C20 | 1.421841 |
| O5 | C27 | 1.214155 |
| O6 | C29 | 1.215412 |
| N7 | C13 | 1.272702 |
| N8 | C24 | 1.397964 |
| N8 | C27 | 1.345680 |
| N8 | H50 | 1.015973 |
| N9 | C27 | 1.406711 |
| N9 | H51 | 1.012570 |
| N9 | C29 | 1.358927 |
| C10 | H35 | 1.083572 |
| C10 | C11 | 1.506239 |
| C10 | C12 | 1.505458 |
| C10 | C13 | 1.475628 |
| C11 | H36 | 1.082930 |
| C11 | H37 | 1.082153 |
| C11 | C12 | 1.487363 |
| C12 | H39 | 1.082406 |
| C12 | H38 | 1.082215 |
| C13 | C14 | 1.483983 |
| C14 | C15 | 1.391582 |
| C14 | C16 | 1.389959 |
| C15 | H40 | 1.082945 |
| C15 | C17 | 1.385568 |
| C16 | H41 | 1.082640 |
| C16 | C18 | 1.387117 |
| C17 | C19 | 1.386397 |
| C17 | H42 | 1.081644 |
| C18 | C19 | 1.385107 |
| C18 | H43 | 1.081616 |
| C20 | H45 | 1.091104 |
| C20 | H44 | 1.094153 |
| C20 | C21 | 1.500566 |
| C21 | C22 | 1.388862 |
| C21 | C23 | 1.392291 |
| C22 | C25 | 1.387804 |
| C22 | H46 | 1.083696 |
| C23 | H47 | 1.082800 |
| C23 | C26 | 1.381636 |
| C24 | C26 | 1.396899 |
| C24 | C25 | 1.393915 |
| C25 | H48 | 1.077278 |
| C26 | H49 | 1.083991 |
| C28 | C30 | 1.386798 |
| C28 | C29 | 1.492212 |
| C28 | C31 | 1.388288 |
| C30 | C32 | 1.379147 |
| C31 | C33 | 1.378013 |
| C32 | C34 | 1.386494 |
| C32 | H52 | 1.081625 |
| C33 | H53 | 1.081562 |
| C33 | C34 | 1.387446 |
| C34 | H54 | 1.081336 |
Solvation input
| CPCM Dielectric | -0.04095397Eh |
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 | -2014.66484373 | Eh |
| Nuclear Repulsion | 3362.22809038 | Eh |
| Electronic Energy | -5376.89293411 | Eh |
| One Electron Energy | -9444.27750270 | Eh |
| Two Electron Energy | 4067.38456859 | Eh |
| Potential Energy | -4022.33477448 | Eh |
| Kinetic Energy | 2007.66993075 | Eh |
| Virial Ratio | 2.00348410 | |
| Dispersion correction | -0.026317314 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.91740 | 25.39997 | 2.48257 |
| y | -3.56704 | 2.34455 | -1.22249 |
| z | -17.38179 | 16.71168 | -0.67011 |
| μ [Debye] | 7.23706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66484373 | Eh |
| Final Single Point Energy | -2014.69116104 | |
| CPCM Dielectric | -0.04095397 | Eh |
| Nuclear Repulsion | 3362.22809038 | Eh |
| Dispersion correction | -0.026317314 | Eh |
Report data
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