GENERAL INFO
| Title: | Flucycloxuron_E_CONF337_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343980 |
| 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 | 1.732594 |
| F2 | C30 | 1.336529 |
| F3 | C31 | 1.334128 |
| O4 | C20 | 1.421826 |
| O4 | N7 | 1.374497 |
| O5 | C27 | 1.214150 |
| O6 | C29 | 1.215013 |
| N7 | C13 | 1.272710 |
| N8 | C24 | 1.400204 |
| N8 | H50 | 1.015360 |
| N8 | C27 | 1.347131 |
| N9 | H51 | 1.012424 |
| N9 | C27 | 1.404511 |
| N9 | C29 | 1.360191 |
| C10 | C13 | 1.475860 |
| C10 | H35 | 1.083657 |
| C10 | C12 | 1.506878 |
| C10 | C11 | 1.504815 |
| C11 | C12 | 1.487288 |
| C11 | H37 | 1.082251 |
| C11 | H36 | 1.082322 |
| C12 | H38 | 1.082187 |
| C12 | H39 | 1.082989 |
| C13 | C14 | 1.483871 |
| C14 | C16 | 1.391832 |
| C14 | C15 | 1.389877 |
| C15 | H40 | 1.082696 |
| C15 | C17 | 1.387035 |
| C16 | H41 | 1.083001 |
| C16 | C18 | 1.385726 |
| C17 | C19 | 1.385230 |
| C17 | H42 | 1.081640 |
| C18 | H43 | 1.081718 |
| C18 | C19 | 1.386510 |
| C20 | C21 | 1.500430 |
| C20 | H44 | 1.091006 |
| C20 | H45 | 1.093930 |
| C21 | C22 | 1.390178 |
| C21 | C23 | 1.391946 |
| C22 | H46 | 1.083413 |
| C22 | C25 | 1.387603 |
| C23 | H47 | 1.083824 |
| C23 | C26 | 1.382274 |
| C24 | C25 | 1.393788 |
| C24 | C26 | 1.395550 |
| C25 | H48 | 1.078689 |
| C26 | H49 | 1.083919 |
| C28 | C30 | 1.387679 |
| C28 | C31 | 1.388939 |
| C28 | C29 | 1.492043 |
| C30 | C32 | 1.379007 |
| C31 | C33 | 1.378211 |
| C32 | H52 | 1.081734 |
| C32 | C34 | 1.386647 |
| C33 | C34 | 1.387386 |
| C33 | H53 | 1.081589 |
| C34 | H54 | 1.081393 |
Solvation input
| CPCM Dielectric | -0.04159622Eh |
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 | -2014.66443242 | Eh |
| Nuclear Repulsion | 3390.57184019 | Eh |
| Electronic Energy | -5405.23627260 | Eh |
| One Electron Energy | -9501.08090237 | Eh |
| Two Electron Energy | 4095.84462977 | Eh |
| Potential Energy | -4022.32169152 | Eh |
| Kinetic Energy | 2007.65725910 | Eh |
| Virial Ratio | 2.00349022 | |
| Dispersion correction | -0.026850122 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.39079 | 30.75641 | 2.36562 |
| y | -0.24757 | -0.50676 | -0.75433 |
| z | 12.89276 | -12.26587 | 0.62689 |
| μ [Debye] | 6.50928 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66443242 | Eh |
| Final Single Point Energy | -2014.69128254 | |
| CPCM Dielectric | -0.04159622 | Eh |
| Nuclear Repulsion | 3390.57184019 | Eh |
| Dispersion correction | -0.026850122 | Eh |
Report data
This HTML file
