GENERAL INFO
| Title: | Flucycloxuron_Z_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343805 |
| 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 | 1.731622 |
| F2 | C30 | 1.336232 |
| F3 | C31 | 1.333488 |
| O4 | N7 | 1.364941 |
| O4 | C20 | 1.415542 |
| O5 | C27 | 1.214451 |
| O6 | C29 | 1.215400 |
| N7 | C13 | 1.275570 |
| N8 | C24 | 1.399268 |
| N8 | H50 | 1.015577 |
| N8 | C27 | 1.345503 |
| N9 | H51 | 1.012352 |
| N9 | C29 | 1.360047 |
| N9 | C27 | 1.406438 |
| C10 | C13 | 1.487486 |
| C10 | H35 | 1.085857 |
| C10 | C11 | 1.496174 |
| C10 | C12 | 1.503841 |
| C11 | H37 | 1.082458 |
| C11 | C12 | 1.493308 |
| C11 | H36 | 1.082960 |
| C12 | H39 | 1.083269 |
| C12 | H38 | 1.082310 |
| C13 | C14 | 1.476508 |
| C14 | C15 | 1.394131 |
| C14 | C16 | 1.395020 |
| C15 | C17 | 1.385177 |
| C15 | H40 | 1.082174 |
| C16 | C18 | 1.384747 |
| C16 | H41 | 1.082229 |
| C17 | H42 | 1.081706 |
| C17 | C19 | 1.385646 |
| C18 | C19 | 1.386729 |
| C18 | H43 | 1.081818 |
| C20 | H44 | 1.094282 |
| C20 | C21 | 1.502779 |
| C20 | H45 | 1.092424 |
| C21 | C23 | 1.386672 |
| C21 | C22 | 1.392916 |
| C22 | H46 | 1.083318 |
| C22 | C25 | 1.380566 |
| C23 | C26 | 1.389529 |
| C23 | H47 | 1.083881 |
| C24 | C25 | 1.397931 |
| C24 | C26 | 1.392907 |
| C25 | H48 | 1.084179 |
| C26 | H49 | 1.077373 |
| C28 | C31 | 1.388986 |
| C28 | C30 | 1.387822 |
| C28 | C29 | 1.491889 |
| C30 | C32 | 1.378981 |
| C31 | C33 | 1.378217 |
| C32 | H52 | 1.081615 |
| C32 | C34 | 1.386536 |
| C33 | H53 | 1.081685 |
| C33 | C34 | 1.387293 |
| C34 | H54 | 1.081407 |
Solvation input
| CPCM Dielectric | -0.04022346Eh |
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 | -2014.66611636 | Eh |
| Nuclear Repulsion | 3299.89194348 | Eh |
| Electronic Energy | -5314.55805983 | Eh |
| One Electron Energy | -9319.60710926 | Eh |
| Two Electron Energy | 4005.04904943 | Eh |
| Potential Energy | -4022.31294366 | Eh |
| Kinetic Energy | 2007.64682730 | Eh |
| Virial Ratio | 2.00349628 | |
| Dispersion correction | -0.025487559 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.21105 | -23.35780 | -2.14675 |
| y | -20.49079 | 20.37756 | -0.11322 |
| z | 6.10742 | -4.78394 | 1.32349 |
| μ [Debye] | 6.41670 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66611636 | Eh |
| Final Single Point Energy | -2014.69160392 | |
| CPCM Dielectric | -0.04022346 | Eh |
| Nuclear Repulsion | 3299.89194348 | Eh |
| Dispersion correction | -0.025487559 | Eh |
Report data
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