GENERAL INFO
| Title: | Flucycloxuron_E_CONF266_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344011 |
| 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 | 1.731718 |
| F2 | C30 | 1.336221 |
| F3 | C31 | 1.333874 |
| O4 | C20 | 1.421697 |
| O4 | N7 | 1.387006 |
| O5 | C27 | 1.214761 |
| O6 | C29 | 1.214748 |
| N7 | C13 | 1.274426 |
| N8 | H50 | 1.014961 |
| N8 | C24 | 1.402609 |
| N8 | C27 | 1.346573 |
| N9 | C27 | 1.403890 |
| N9 | C29 | 1.360234 |
| N9 | H51 | 1.012470 |
| C10 | C13 | 1.482775 |
| C10 | H35 | 1.083630 |
| C10 | C11 | 1.511909 |
| C10 | C12 | 1.496831 |
| C11 | H36 | 1.082833 |
| C11 | H37 | 1.082450 |
| C11 | C12 | 1.488826 |
| C12 | H39 | 1.081608 |
| C12 | H38 | 1.082289 |
| C13 | C14 | 1.480783 |
| C14 | C16 | 1.393002 |
| C14 | C15 | 1.392863 |
| C15 | C17 | 1.385253 |
| C15 | H40 | 1.081133 |
| C16 | C18 | 1.385496 |
| C16 | H41 | 1.082578 |
| C17 | C19 | 1.386291 |
| C17 | H42 | 1.081677 |
| C18 | H43 | 1.081147 |
| C18 | C19 | 1.385135 |
| C20 | C21 | 1.501178 |
| C20 | H44 | 1.091342 |
| C20 | H45 | 1.095247 |
| C21 | C22 | 1.389115 |
| C21 | C23 | 1.391803 |
| C22 | H46 | 1.083524 |
| C22 | C25 | 1.385339 |
| C23 | H47 | 1.083870 |
| C23 | C26 | 1.384727 |
| C24 | C25 | 1.392597 |
| C24 | C26 | 1.394391 |
| C25 | H48 | 1.083698 |
| C26 | H49 | 1.079210 |
| C28 | C29 | 1.491792 |
| C28 | C31 | 1.388050 |
| C28 | C30 | 1.386904 |
| C30 | C32 | 1.378998 |
| C31 | C33 | 1.378071 |
| C32 | C34 | 1.386816 |
| C32 | H52 | 1.081598 |
| C33 | H53 | 1.081634 |
| C33 | C34 | 1.387535 |
| C34 | H54 | 1.081356 |
Solvation input
| CPCM Dielectric | -0.04151363Eh |
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 | -2014.65960334 | Eh |
| Nuclear Repulsion | 3575.52278051 | Eh |
| Electronic Energy | -5590.18238385 | Eh |
| One Electron Energy | -9871.35948315 | Eh |
| Two Electron Energy | 4281.17709930 | Eh |
| Potential Energy | -4022.32106717 | Eh |
| Kinetic Energy | 2007.66146383 | Eh |
| Virial Ratio | 2.00348572 | |
| Dispersion correction | -0.031675014 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.03983 | 31.72689 | 2.68707 |
| y | -7.65841 | 6.32804 | -1.33037 |
| z | 13.18011 | -12.46661 | 0.71350 |
| μ [Debye] | 7.83406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.65960334 | Eh |
| Final Single Point Energy | -2014.69127836 | |
| CPCM Dielectric | -0.04151363 | Eh |
| Nuclear Repulsion | 3575.52278051 | Eh |
| Dispersion correction | -0.031675014 | Eh |
Report data
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