GENERAL INFO
| Title: | Flucycloxuron_E_CONF358_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343961 |
| 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 | 1.732821 |
| F2 | C30 | 1.334300 |
| F3 | C31 | 1.336554 |
| O4 | C20 | 1.421275 |
| O4 | N7 | 1.382789 |
| O5 | C27 | 1.215516 |
| O6 | C29 | 1.215531 |
| N7 | C13 | 1.274098 |
| N8 | C24 | 1.402794 |
| N8 | H50 | 1.014862 |
| N8 | C27 | 1.346138 |
| N9 | C29 | 1.360107 |
| N9 | H51 | 1.013419 |
| N9 | C27 | 1.403609 |
| C10 | C12 | 1.505889 |
| C10 | C11 | 1.507146 |
| C10 | H35 | 1.083583 |
| C10 | C13 | 1.475044 |
| C11 | H37 | 1.082224 |
| C11 | C12 | 1.486467 |
| C11 | H36 | 1.082992 |
| C12 | H39 | 1.082525 |
| C12 | H38 | 1.082318 |
| C13 | C14 | 1.484689 |
| C14 | C15 | 1.389832 |
| C14 | C16 | 1.390750 |
| C15 | C17 | 1.386894 |
| C15 | H40 | 1.082766 |
| C16 | C18 | 1.386153 |
| C16 | H41 | 1.083046 |
| C17 | C19 | 1.386148 |
| C17 | H42 | 1.081693 |
| C18 | H43 | 1.081938 |
| C18 | C19 | 1.385536 |
| C20 | C21 | 1.500350 |
| C20 | H45 | 1.094555 |
| C20 | H44 | 1.091242 |
| C21 | C22 | 1.389749 |
| C21 | C23 | 1.391332 |
| C22 | H46 | 1.083549 |
| C22 | C25 | 1.385412 |
| C23 | H47 | 1.083772 |
| C23 | C26 | 1.384592 |
| C24 | C25 | 1.392395 |
| C24 | C26 | 1.392975 |
| C25 | H48 | 1.083633 |
| C26 | H49 | 1.079809 |
| C28 | C29 | 1.490590 |
| C28 | C30 | 1.389130 |
| C28 | C31 | 1.387722 |
| C30 | C32 | 1.377966 |
| C31 | C33 | 1.378649 |
| C32 | H52 | 1.081685 |
| C32 | C34 | 1.387563 |
| C33 | C34 | 1.386752 |
| C33 | H53 | 1.081790 |
| C34 | H54 | 1.081473 |
Solvation input
| CPCM Dielectric | -0.04107500Eh |
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 | -2014.66194364 | Eh |
| Nuclear Repulsion | 3515.26817263 | Eh |
| Electronic Energy | -5529.93011627 | Eh |
| One Electron Energy | -9750.64483789 | Eh |
| Two Electron Energy | 4220.71472162 | Eh |
| Potential Energy | -4022.32555306 | Eh |
| Kinetic Energy | 2007.66360942 | Eh |
| Virial Ratio | 2.00348581 | |
| Dispersion correction | -0.030177357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.05771 | 30.58806 | 2.53035 |
| y | -5.05291 | 3.86425 | -1.18866 |
| z | 12.65555 | -11.67024 | 0.98531 |
| μ [Debye] | 7.53436 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66194364 | Eh |
| Final Single Point Energy | -2014.692121 | |
| CPCM Dielectric | -0.041075 | Eh |
| Nuclear Repulsion | 3515.26817263 | Eh |
| Dispersion correction | -0.030177357 | Eh |
Report data
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