GENERAL INFO
| Title: | Flucycloxuron_Z_CONF452_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343737 |
| 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 | 1.731884 |
| F2 | C30 | 1.336844 |
| F3 | C31 | 1.333968 |
| O4 | N7 | 1.358321 |
| O4 | C20 | 1.419109 |
| O5 | C27 | 1.214460 |
| O6 | C29 | 1.215592 |
| N7 | C13 | 1.275660 |
| N8 | H50 | 1.015858 |
| N8 | C24 | 1.398776 |
| N8 | C27 | 1.345541 |
| N9 | C27 | 1.405159 |
| N9 | H51 | 1.012393 |
| N9 | C29 | 1.359959 |
| C10 | C12 | 1.497380 |
| C10 | H35 | 1.086216 |
| C10 | C13 | 1.487122 |
| C10 | C11 | 1.501303 |
| C11 | H36 | 1.082974 |
| C11 | H37 | 1.082485 |
| C11 | C12 | 1.493781 |
| C12 | H38 | 1.082371 |
| C12 | H39 | 1.083112 |
| C13 | C14 | 1.476485 |
| C14 | C16 | 1.393742 |
| C14 | C15 | 1.395409 |
| C15 | C17 | 1.384006 |
| C15 | H40 | 1.081919 |
| C16 | C18 | 1.385812 |
| C16 | H41 | 1.082081 |
| C17 | C19 | 1.386922 |
| C17 | H42 | 1.081723 |
| C18 | H43 | 1.081670 |
| C18 | C19 | 1.385011 |
| C20 | C21 | 1.499177 |
| C20 | H44 | 1.094104 |
| C20 | H45 | 1.096342 |
| C21 | C22 | 1.390707 |
| C21 | C23 | 1.390543 |
| C22 | C25 | 1.387333 |
| C22 | H46 | 1.082757 |
| C23 | C26 | 1.382312 |
| C23 | H47 | 1.083514 |
| C24 | C26 | 1.395197 |
| C24 | C25 | 1.393827 |
| C25 | H48 | 1.077786 |
| C26 | H49 | 1.083744 |
| C28 | C31 | 1.388925 |
| C28 | C29 | 1.491092 |
| C28 | C30 | 1.387796 |
| C30 | C32 | 1.378876 |
| C31 | C33 | 1.378169 |
| C32 | H52 | 1.081607 |
| C32 | C34 | 1.386755 |
| C33 | H53 | 1.081599 |
| C33 | C34 | 1.387384 |
| C34 | H54 | 1.081426 |
Solvation input
| CPCM Dielectric | -0.04007417Eh |
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 | -2014.66477355 | Eh |
| Nuclear Repulsion | 3182.66909266 | Eh |
| Electronic Energy | -5197.33386621 | Eh |
| One Electron Energy | -9084.96571495 | Eh |
| Two Electron Energy | 3887.63184874 | Eh |
| Potential Energy | -4022.32205495 | Eh |
| Kinetic Energy | 2007.65728140 | Eh |
| Virial Ratio | 2.00349038 | |
| Dispersion correction | -0.024400809 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.68328 | -18.71195 | -3.02867 |
| y | -3.27108 | 3.49263 | 0.22155 |
| z | 9.10242 | -8.52713 | 0.57529 |
| μ [Debye] | 7.85612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66477355 | Eh |
| Final Single Point Energy | -2014.68917436 | |
| CPCM Dielectric | -0.04007417 | Eh |
| Nuclear Repulsion | 3182.66909266 | Eh |
| Dispersion correction | -0.024400809 | Eh |
Report data
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