GENERAL INFO
| Title: | Flucycloxuron_Z_CONF336_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343755 |
| 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 | 1.731665 |
| F2 | C30 | 1.334026 |
| F3 | C31 | 1.336372 |
| O4 | N7 | 1.362904 |
| O4 | C20 | 1.415941 |
| O5 | C27 | 1.214520 |
| O6 | C29 | 1.215792 |
| N7 | C13 | 1.276118 |
| N8 | H50 | 1.015724 |
| N8 | C24 | 1.398403 |
| N8 | C27 | 1.344897 |
| N9 | H51 | 1.012160 |
| N9 | C29 | 1.360188 |
| N9 | C27 | 1.406893 |
| C10 | C13 | 1.487722 |
| C10 | C11 | 1.501301 |
| C10 | H35 | 1.086582 |
| C10 | C12 | 1.496688 |
| C11 | H36 | 1.082746 |
| C11 | C12 | 1.493145 |
| C11 | H37 | 1.082394 |
| C12 | H38 | 1.082528 |
| C12 | H39 | 1.082981 |
| C13 | C14 | 1.476348 |
| C14 | C16 | 1.394278 |
| C14 | C15 | 1.395876 |
| C15 | C17 | 1.383943 |
| C15 | H40 | 1.081831 |
| C16 | C18 | 1.385612 |
| C16 | H41 | 1.081932 |
| C17 | C19 | 1.386745 |
| C17 | H42 | 1.081796 |
| C18 | H43 | 1.081626 |
| C18 | C19 | 1.385299 |
| C20 | H44 | 1.093921 |
| C20 | C21 | 1.502717 |
| C20 | H45 | 1.092473 |
| C21 | C23 | 1.393185 |
| C21 | C22 | 1.387066 |
| C22 | C25 | 1.390003 |
| C22 | H46 | 1.083919 |
| C23 | H47 | 1.083328 |
| C23 | C26 | 1.380026 |
| C24 | C26 | 1.398138 |
| C24 | C25 | 1.392536 |
| C25 | H48 | 1.077819 |
| C26 | H49 | 1.084078 |
| C28 | C30 | 1.389399 |
| C28 | C31 | 1.388050 |
| C28 | C29 | 1.492123 |
| C30 | C32 | 1.378327 |
| C31 | C33 | 1.378994 |
| C32 | H52 | 1.081607 |
| C32 | C34 | 1.387366 |
| C33 | H53 | 1.081718 |
| C33 | C34 | 1.386514 |
| C34 | H54 | 1.081419 |
Solvation input
| CPCM Dielectric | -0.04057706Eh |
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 | -2014.66590388 | Eh |
| Nuclear Repulsion | 3256.47572804 | Eh |
| Electronic Energy | -5271.14163191 | Eh |
| One Electron Energy | -9232.90666331 | Eh |
| Two Electron Energy | 3961.76503140 | Eh |
| Potential Energy | -4022.30906840 | Eh |
| Kinetic Energy | 2007.64316452 | Eh |
| Virial Ratio | 2.00349800 | |
| Dispersion correction | -0.024651413 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.01899 | -26.30468 | -2.28569 |
| y | -20.10832 | 20.04127 | -0.06704 |
| z | 8.68543 | -7.38455 | 1.30088 |
| μ [Debye] | 6.68699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66590388 | Eh |
| Final Single Point Energy | -2014.69055529 | |
| CPCM Dielectric | -0.04057706 | Eh |
| Nuclear Repulsion | 3256.47572804 | Eh |
| Dispersion correction | -0.024651413 | Eh |
Report data
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