GENERAL INFO
| Title: | Flucycloxuron_E_CONF290_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344002 |
| 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 | 1.732443 |
| F2 | C30 | 1.336833 |
| F3 | C31 | 1.334285 |
| O4 | C20 | 1.420798 |
| O4 | N7 | 1.368948 |
| O5 | C27 | 1.214403 |
| O6 | C29 | 1.214523 |
| N7 | C13 | 1.272426 |
| N8 | C24 | 1.398923 |
| N8 | H50 | 1.015150 |
| N8 | C27 | 1.345862 |
| N9 | C29 | 1.360003 |
| N9 | H51 | 1.012339 |
| N9 | C27 | 1.405257 |
| C10 | H35 | 1.083680 |
| C10 | C12 | 1.505678 |
| C10 | C11 | 1.505292 |
| C10 | C13 | 1.476496 |
| C11 | H36 | 1.082589 |
| C11 | H37 | 1.082263 |
| C11 | C12 | 1.487946 |
| C12 | H39 | 1.082982 |
| C12 | H38 | 1.082251 |
| C13 | C14 | 1.484235 |
| C14 | C16 | 1.390722 |
| C14 | C15 | 1.391126 |
| C15 | H40 | 1.082763 |
| C15 | C17 | 1.386210 |
| C16 | H41 | 1.082709 |
| C16 | C18 | 1.386646 |
| C17 | C19 | 1.386083 |
| C17 | H42 | 1.081683 |
| C18 | H43 | 1.081683 |
| C18 | C19 | 1.385539 |
| C20 | C21 | 1.502521 |
| C20 | H45 | 1.093696 |
| C20 | H44 | 1.091254 |
| C21 | C23 | 1.391815 |
| C21 | C22 | 1.391431 |
| C22 | H46 | 1.083770 |
| C22 | C25 | 1.382784 |
| C23 | C26 | 1.386538 |
| C23 | H47 | 1.082770 |
| C24 | C25 | 1.395775 |
| C24 | C26 | 1.395585 |
| C25 | H48 | 1.084065 |
| C26 | H49 | 1.077432 |
| C28 | C29 | 1.492741 |
| C28 | C30 | 1.387069 |
| C28 | C31 | 1.387657 |
| C30 | C32 | 1.378653 |
| C31 | C33 | 1.378686 |
| C32 | C34 | 1.387010 |
| C32 | H52 | 1.081731 |
| C33 | H53 | 1.081712 |
| C33 | C34 | 1.387533 |
| C34 | H54 | 1.081470 |
Solvation input
| CPCM Dielectric | -0.04089445Eh |
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 | -2014.66464638 | Eh |
| Nuclear Repulsion | 3278.33090873 | Eh |
| Electronic Energy | -5292.99555511 | Eh |
| One Electron Energy | -9276.66938256 | Eh |
| Two Electron Energy | 3983.67382745 | Eh |
| Potential Energy | -4022.32105845 | Eh |
| Kinetic Energy | 2007.65641207 | Eh |
| Virial Ratio | 2.00349075 | |
| Dispersion correction | -0.025138266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.10652 | 30.28861 | 2.18209 |
| y | -4.10492 | 3.62745 | -0.47747 |
| z | 11.86474 | -11.17031 | 0.69443 |
| μ [Debye] | 5.94570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66464638 | Eh |
| Final Single Point Energy | -2014.68978464 | |
| CPCM Dielectric | -0.04089445 | Eh |
| Nuclear Repulsion | 3278.33090873 | Eh |
| Dispersion correction | -0.025138266 | Eh |
Report data
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