GENERAL INFO
| Title: | Chlorfluazuron_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344191 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H9Cl3F5N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.720882 |
| Cl2 | C20 | 1.719450 |
| Cl3 | C23 | 1.716341 |
| F4 | C29 | 1.338333 |
| F5 | C29 | 1.334369 |
| F6 | C29 | 1.339181 |
| F7 | C30 | 1.334182 |
| F8 | C31 | 1.335936 |
| O9 | C16 | 1.363567 |
| O9 | C21 | 1.343483 |
| O10 | C26 | 1.212771 |
| O11 | C28 | 1.214771 |
| N12 | C15 | 1.393904 |
| N12 | H37 | 1.016349 |
| N12 | C26 | 1.350541 |
| N13 | H40 | 1.012969 |
| N13 | C26 | 1.401168 |
| N13 | C28 | 1.361745 |
| N14 | C27 | 1.328093 |
| N14 | C21 | 1.305277 |
| C15 | C18 | 1.394618 |
| C15 | C17 | 1.393064 |
| C16 | C19 | 1.384940 |
| C16 | C20 | 1.386296 |
| C17 | H35 | 1.077581 |
| C17 | C19 | 1.383822 |
| C18 | C20 | 1.380179 |
| C18 | H36 | 1.082730 |
| C21 | C23 | 1.398214 |
| C22 | C25 | 1.394287 |
| C22 | C27 | 1.381815 |
| C22 | C29 | 1.494143 |
| C23 | C25 | 1.373756 |
| C24 | C28 | 1.491200 |
| C24 | C31 | 1.387668 |
| C24 | C30 | 1.388514 |
| C25 | H38 | 1.082590 |
| C27 | H39 | 1.082353 |
| C30 | C32 | 1.378118 |
| C31 | C33 | 1.378834 |
| C32 | C34 | 1.387554 |
| C32 | H41 | 1.081594 |
| C33 | H42 | 1.081659 |
| C33 | C34 | 1.386518 |
| C34 | H43 | 1.081370 |
Solvation input
| CPCM Dielectric | -0.03481476Eh |
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 | -3037.59138160 | Eh |
| Nuclear Repulsion | 3868.57609077 | Eh |
| Electronic Energy | -6906.16747237 | Eh |
| One Electron Energy | -11880.92926435 | Eh |
| Two Electron Energy | 4974.76179198 | Eh |
| Potential Energy | -6067.13775046 | Eh |
| Kinetic Energy | 3029.54636886 | Eh |
| Virial Ratio | 2.00265552 | |
| Dispersion correction | -0.022493109 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.04557 | -42.47481 | 3.57076 |
| y | -2.87881 | 2.57925 | -0.29956 |
| z | 0.48989 | -0.80799 | -0.31810 |
| μ [Debye] | 9.14385 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.5913816 | Eh |
| Final Single Point Energy | -3037.61387471 | |
| CPCM Dielectric | -0.03481476 | Eh |
| Nuclear Repulsion | 3868.57609077 | Eh |
| Dispersion correction | -0.022493109 | Eh |
Report data
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