GENERAL INFO
| Title: | Chlorfluazuron_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344189 |
| 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 | 1.721565 |
| Cl2 | C20 | 1.720244 |
| Cl3 | C23 | 1.716326 |
| F4 | C29 | 1.337462 |
| F5 | C29 | 1.339992 |
| F6 | C29 | 1.335064 |
| F7 | C30 | 1.336746 |
| F8 | C31 | 1.333636 |
| O9 | C21 | 1.344499 |
| O9 | C16 | 1.363150 |
| O10 | C26 | 1.213660 |
| O11 | C28 | 1.215355 |
| N12 | C15 | 1.391518 |
| N12 | H37 | 1.016954 |
| N12 | C26 | 1.350198 |
| N13 | C26 | 1.401168 |
| N13 | C28 | 1.362251 |
| N13 | H40 | 1.012734 |
| N14 | C21 | 1.305700 |
| N14 | C27 | 1.327080 |
| C15 | C17 | 1.392750 |
| C15 | C18 | 1.396973 |
| C16 | C19 | 1.383306 |
| C16 | C20 | 1.388070 |
| C17 | H35 | 1.077467 |
| C17 | C19 | 1.385512 |
| C18 | C20 | 1.377826 |
| C18 | H36 | 1.082657 |
| C21 | C23 | 1.397111 |
| C22 | C29 | 1.494212 |
| C22 | C27 | 1.382334 |
| C22 | C25 | 1.393868 |
| C23 | C25 | 1.374779 |
| C24 | C28 | 1.490263 |
| C24 | C31 | 1.389583 |
| C24 | C30 | 1.387890 |
| C25 | H38 | 1.082449 |
| C27 | H39 | 1.082466 |
| C30 | C32 | 1.378734 |
| C31 | C33 | 1.378136 |
| C32 | C34 | 1.386859 |
| C32 | H41 | 1.081635 |
| C33 | C34 | 1.387381 |
| C33 | H42 | 1.081712 |
| C34 | H43 | 1.081415 |
Solvation input
| CPCM Dielectric | -0.03412080Eh |
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 | -3037.59087975 | Eh |
| Nuclear Repulsion | 3882.23765989 | Eh |
| Electronic Energy | -6919.82853963 | Eh |
| One Electron Energy | -11908.20159542 | Eh |
| Two Electron Energy | 4988.37305579 | Eh |
| Potential Energy | -6067.13968969 | Eh |
| Kinetic Energy | 3029.54880994 | Eh |
| Virial Ratio | 2.00265454 | |
| Dispersion correction | -0.022496939 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.85715 | -41.37537 | 3.48178 |
| y | -2.71513 | 1.83974 | -0.87540 |
| z | 1.29197 | -1.85183 | -0.55985 |
| μ [Debye] | 9.23570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59087975 | Eh |
| Final Single Point Energy | -3037.61337668 | |
| CPCM Dielectric | -0.0341208 | Eh |
| Nuclear Repulsion | 3882.23765989 | Eh |
| Dispersion correction | -0.022496939 | Eh |
Report data
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