GENERAL INFO
| Title: | Flucycloxuron_Z_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343727 |
| 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 | 1.731632 |
| F2 | C30 | 1.333673 |
| F3 | C31 | 1.336100 |
| O4 | N7 | 1.360866 |
| O4 | C20 | 1.427061 |
| O5 | C27 | 1.214076 |
| O6 | C29 | 1.215067 |
| N7 | C13 | 1.274721 |
| N8 | H50 | 1.015051 |
| N8 | C27 | 1.347204 |
| N8 | C24 | 1.399538 |
| N9 | H51 | 1.012126 |
| N9 | C27 | 1.404612 |
| N9 | C29 | 1.359326 |
| C10 | C11 | 1.496275 |
| C10 | C13 | 1.486234 |
| C10 | H35 | 1.086109 |
| C10 | C12 | 1.503315 |
| C11 | H36 | 1.082984 |
| C11 | H37 | 1.082575 |
| C11 | C12 | 1.493251 |
| C12 | H39 | 1.083028 |
| C12 | H38 | 1.082383 |
| C13 | C14 | 1.477011 |
| C14 | C16 | 1.393597 |
| C14 | C15 | 1.396001 |
| C15 | C17 | 1.383720 |
| C15 | H40 | 1.082209 |
| C16 | C18 | 1.386017 |
| C16 | H41 | 1.082355 |
| C17 | C19 | 1.386487 |
| C17 | H42 | 1.081805 |
| C18 | H43 | 1.081733 |
| C18 | C19 | 1.385818 |
| C20 | C21 | 1.499123 |
| C20 | H44 | 1.093858 |
| C20 | H45 | 1.090726 |
| C21 | C23 | 1.389485 |
| C21 | C22 | 1.391733 |
| C22 | C25 | 1.382603 |
| C22 | H46 | 1.083827 |
| C23 | C26 | 1.386577 |
| C23 | H47 | 1.083059 |
| C24 | C26 | 1.393976 |
| C24 | C25 | 1.396655 |
| C25 | H48 | 1.083874 |
| C26 | H49 | 1.077812 |
| C28 | C30 | 1.388628 |
| C28 | C31 | 1.387467 |
| C28 | C29 | 1.491981 |
| C30 | C32 | 1.378073 |
| C31 | C33 | 1.378776 |
| C32 | C34 | 1.387482 |
| C32 | H52 | 1.081690 |
| C33 | H53 | 1.081622 |
| C33 | C34 | 1.386381 |
| C34 | H54 | 1.081451 |
Solvation input
| CPCM Dielectric | -0.03991483Eh |
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 | -2014.66530982 | Eh |
| Nuclear Repulsion | 3346.26514578 | Eh |
| Electronic Energy | -5360.93045560 | Eh |
| One Electron Energy | -9412.71972114 | Eh |
| Two Electron Energy | 4051.78926554 | Eh |
| Potential Energy | -4022.33300648 | Eh |
| Kinetic Energy | 2007.66769666 | Eh |
| Virial Ratio | 2.00348544 | |
| Dispersion correction | -0.025796377 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.16191 | -26.18939 | -2.02748 |
| y | -20.44378 | 20.46169 | 0.01792 |
| z | 9.65354 | -8.42942 | 1.22412 |
| μ [Debye] | 6.02008 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66530982 | Eh |
| Final Single Point Energy | -2014.69110619 | |
| CPCM Dielectric | -0.03991483 | Eh |
| Nuclear Repulsion | 3346.26514578 | Eh |
| Dispersion correction | -0.025796377 | Eh |
Report data
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