GENERAL INFO
| Title: | Flucycloxuron_Z_CONF339_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343753 |
| 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 | 1.731853 |
| F2 | C30 | 1.336921 |
| F3 | C31 | 1.334599 |
| O4 | N7 | 1.359838 |
| O4 | C20 | 1.417414 |
| O5 | C27 | 1.214616 |
| O6 | C29 | 1.215305 |
| N7 | C13 | 1.275194 |
| N8 | C24 | 1.398869 |
| N8 | H50 | 1.015580 |
| N8 | C27 | 1.345540 |
| N9 | C29 | 1.359479 |
| N9 | H51 | 1.012824 |
| N9 | C27 | 1.405923 |
| C10 | C13 | 1.487652 |
| C10 | C11 | 1.500020 |
| C10 | H35 | 1.086622 |
| C10 | C12 | 1.498445 |
| C11 | H36 | 1.082706 |
| C11 | C12 | 1.493358 |
| C11 | H37 | 1.082500 |
| C12 | H38 | 1.082517 |
| C12 | H39 | 1.083236 |
| C13 | C14 | 1.477547 |
| C14 | C15 | 1.393889 |
| C14 | C16 | 1.396466 |
| C15 | H40 | 1.081865 |
| C15 | C17 | 1.386428 |
| C16 | C18 | 1.383009 |
| C16 | H41 | 1.081734 |
| C17 | H42 | 1.081691 |
| C17 | C19 | 1.384465 |
| C18 | C19 | 1.387482 |
| C18 | H43 | 1.081770 |
| C20 | H44 | 1.094792 |
| C20 | C21 | 1.502208 |
| C20 | H45 | 1.092342 |
| C21 | C22 | 1.386627 |
| C21 | C23 | 1.392797 |
| C22 | C25 | 1.389191 |
| C22 | H46 | 1.083912 |
| C23 | H47 | 1.083360 |
| C23 | C26 | 1.380799 |
| C24 | C26 | 1.398163 |
| C24 | C25 | 1.392635 |
| C25 | H48 | 1.077448 |
| C26 | H49 | 1.084180 |
| C28 | C29 | 1.492429 |
| C28 | C31 | 1.388322 |
| C28 | C30 | 1.387644 |
| C30 | C32 | 1.378856 |
| C31 | C33 | 1.378340 |
| C32 | H52 | 1.081756 |
| C32 | C34 | 1.386878 |
| C33 | C34 | 1.387684 |
| C33 | H53 | 1.081719 |
| C34 | H54 | 1.081425 |
Solvation input
| CPCM Dielectric | -0.04049622Eh |
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 | -2014.66550411 | Eh |
| Nuclear Repulsion | 3300.29547039 | Eh |
| Electronic Energy | -5314.96097450 | Eh |
| One Electron Energy | -9320.73325990 | Eh |
| Two Electron Energy | 4005.77228540 | Eh |
| Potential Energy | -4022.31424045 | Eh |
| Kinetic Energy | 2007.64873634 | Eh |
| Virial Ratio | 2.00349502 | |
| Dispersion correction | -0.024887624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.24136 | -30.95684 | -1.71548 |
| y | -22.99688 | 22.98721 | -0.00967 |
| z | 3.36705 | -2.31386 | 1.05319 |
| μ [Debye] | 5.11663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66550411 | Eh |
| Final Single Point Energy | -2014.69039173 | |
| CPCM Dielectric | -0.04049622 | Eh |
| Nuclear Repulsion | 3300.29547039 | Eh |
| Dispersion correction | -0.024887624 | Eh |
Report data
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