GENERAL INFO
| Title: | Flucycloxuron_Z_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343729 |
| 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 | 1.732165 |
| F2 | C30 | 1.332871 |
| F3 | C31 | 1.336300 |
| O4 | N7 | 1.360126 |
| O4 | C20 | 1.422955 |
| O5 | C27 | 1.214552 |
| O6 | C29 | 1.215690 |
| N7 | C13 | 1.275182 |
| N8 | C24 | 1.398318 |
| N8 | C27 | 1.346124 |
| N8 | H50 | 1.015649 |
| N9 | C29 | 1.360032 |
| N9 | H51 | 1.012346 |
| N9 | C27 | 1.405944 |
| C10 | C12 | 1.497025 |
| C10 | C13 | 1.487064 |
| C10 | H35 | 1.086053 |
| C10 | C11 | 1.501699 |
| C11 | C12 | 1.493478 |
| C11 | H36 | 1.083031 |
| C11 | H37 | 1.082402 |
| C12 | H39 | 1.083118 |
| C12 | H38 | 1.082401 |
| C13 | C14 | 1.477052 |
| C14 | C15 | 1.396134 |
| C14 | C16 | 1.393729 |
| C15 | C17 | 1.383516 |
| C15 | H40 | 1.082034 |
| C16 | C18 | 1.386265 |
| C16 | H41 | 1.082182 |
| C17 | C19 | 1.386960 |
| C17 | H42 | 1.081728 |
| C18 | H43 | 1.081692 |
| C18 | C19 | 1.385297 |
| C20 | C21 | 1.499272 |
| C20 | H45 | 1.094148 |
| C20 | H44 | 1.091393 |
| C21 | C23 | 1.386795 |
| C21 | C22 | 1.393124 |
| C22 | C25 | 1.380430 |
| C22 | H46 | 1.083911 |
| C23 | C26 | 1.389295 |
| C23 | H47 | 1.083625 |
| C24 | C26 | 1.393421 |
| C24 | C25 | 1.398642 |
| C25 | H48 | 1.083858 |
| C26 | H49 | 1.077408 |
| C28 | C29 | 1.491947 |
| C28 | C31 | 1.388645 |
| C28 | C30 | 1.390190 |
| C30 | C32 | 1.377849 |
| C31 | C33 | 1.379209 |
| C32 | C34 | 1.386932 |
| C32 | H52 | 1.081591 |
| C33 | H53 | 1.081542 |
| C33 | C34 | 1.386208 |
| C34 | H54 | 1.081371 |
Solvation input
| CPCM Dielectric | -0.03997498Eh |
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 | -2014.66629129 | Eh |
| Nuclear Repulsion | 3329.59819013 | Eh |
| Electronic Energy | -5344.26448142 | Eh |
| One Electron Energy | -9379.20464355 | Eh |
| Two Electron Energy | 4034.94016214 | Eh |
| Potential Energy | -4022.32223440 | Eh |
| Kinetic Energy | 2007.65594311 | Eh |
| Virial Ratio | 2.00349181 | |
| Dispersion correction | -0.025663954 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.74620 | -24.86746 | -2.12126 |
| y | -18.41040 | 18.69872 | 0.28832 |
| z | -12.65354 | 11.30553 | -1.34801 |
| μ [Debye] | 6.43030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66629129 | Eh |
| Final Single Point Energy | -2014.69195524 | |
| CPCM Dielectric | -0.03997498 | Eh |
| Nuclear Repulsion | 3329.59819013 | Eh |
| Dispersion correction | -0.025663954 | Eh |
Report data
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