GENERAL INFO
| Title: | Flucycloxuron_E_CONF293_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343999 |
| 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 | 1.732706 |
| F2 | C30 | 1.333557 |
| F3 | C31 | 1.337035 |
| O4 | C20 | 1.422435 |
| O4 | N7 | 1.368760 |
| O5 | C27 | 1.214745 |
| O6 | C29 | 1.215595 |
| N7 | C13 | 1.272220 |
| N8 | C24 | 1.398616 |
| N8 | C27 | 1.346176 |
| N8 | H50 | 1.015910 |
| N9 | C27 | 1.404702 |
| N9 | H51 | 1.012206 |
| N9 | C29 | 1.359945 |
| C10 | C13 | 1.475902 |
| C10 | H35 | 1.083702 |
| C10 | C11 | 1.505524 |
| C10 | C12 | 1.506105 |
| C11 | H37 | 1.082508 |
| C11 | H36 | 1.082792 |
| C11 | C12 | 1.488058 |
| C12 | H38 | 1.082277 |
| C12 | H39 | 1.082703 |
| C13 | C14 | 1.483797 |
| C14 | C15 | 1.390002 |
| C14 | C16 | 1.391340 |
| C15 | H40 | 1.082548 |
| C15 | C17 | 1.386974 |
| C16 | H41 | 1.082772 |
| C16 | C18 | 1.385713 |
| C17 | C19 | 1.385083 |
| C17 | H42 | 1.081451 |
| C18 | C19 | 1.386290 |
| C18 | H43 | 1.081534 |
| C20 | H45 | 1.091000 |
| C20 | C21 | 1.499937 |
| C20 | H44 | 1.094091 |
| C21 | C22 | 1.389756 |
| C21 | C23 | 1.392717 |
| C22 | C25 | 1.387455 |
| C22 | H46 | 1.083998 |
| C23 | H47 | 1.083131 |
| C23 | C26 | 1.381886 |
| C24 | C26 | 1.397252 |
| C24 | C25 | 1.394066 |
| C25 | H48 | 1.077918 |
| C26 | H49 | 1.083994 |
| C28 | C31 | 1.388309 |
| C28 | C30 | 1.389350 |
| C28 | C29 | 1.490753 |
| C30 | C32 | 1.378338 |
| C31 | C33 | 1.379192 |
| C32 | H52 | 1.081673 |
| C32 | C34 | 1.387089 |
| C33 | H53 | 1.081433 |
| C33 | C34 | 1.386636 |
| C34 | H54 | 1.081433 |
Solvation input
| CPCM Dielectric | -0.04130917Eh |
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 | -2014.66558274 | Eh |
| Nuclear Repulsion | 3319.53276510 | Eh |
| Electronic Energy | -5334.19834785 | Eh |
| One Electron Energy | -9359.03823356 | Eh |
| Two Electron Energy | 4024.83988571 | Eh |
| Potential Energy | -4022.32833182 | Eh |
| Kinetic Energy | 2007.66274908 | Eh |
| Virial Ratio | 2.00348805 | |
| Dispersion correction | -0.025551871 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.41468 | 23.94914 | 2.53446 |
| y | -0.92613 | 0.09562 | -0.83051 |
| z | -17.88873 | 17.04992 | -0.83881 |
| μ [Debye] | 7.10651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66558274 | Eh |
| Final Single Point Energy | -2014.69113462 | |
| CPCM Dielectric | -0.04130917 | Eh |
| Nuclear Repulsion | 3319.5327651 | Eh |
| Dispersion correction | -0.025551871 | Eh |
Report data
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