GENERAL INFO
| Title: | Flucycloxuron_E_CONF360_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343960 |
| 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 | 1.732858 |
| F2 | C30 | 1.336244 |
| F3 | C31 | 1.334365 |
| O4 | N7 | 1.382272 |
| O4 | C20 | 1.421965 |
| O5 | C27 | 1.214575 |
| O6 | C29 | 1.214618 |
| N7 | C13 | 1.273884 |
| N8 | C24 | 1.402008 |
| N8 | H50 | 1.014615 |
| N8 | C27 | 1.346173 |
| N9 | C27 | 1.402876 |
| N9 | H51 | 1.012642 |
| N9 | C29 | 1.359728 |
| C10 | C11 | 1.506934 |
| C10 | C13 | 1.474797 |
| C10 | H35 | 1.083563 |
| C10 | C12 | 1.505606 |
| C11 | H37 | 1.082138 |
| C11 | C12 | 1.486576 |
| C11 | H36 | 1.082894 |
| C12 | H38 | 1.082195 |
| C12 | H39 | 1.082448 |
| C13 | C14 | 1.485255 |
| C14 | C15 | 1.389985 |
| C14 | C16 | 1.390981 |
| C15 | C17 | 1.386805 |
| C15 | H40 | 1.082564 |
| C16 | C18 | 1.386097 |
| C16 | H41 | 1.082901 |
| C17 | C19 | 1.386135 |
| C17 | H42 | 1.081614 |
| C18 | H43 | 1.082018 |
| C18 | C19 | 1.385591 |
| C20 | H44 | 1.091257 |
| C20 | C21 | 1.500155 |
| C20 | H45 | 1.094634 |
| C21 | C22 | 1.390212 |
| C21 | C23 | 1.390667 |
| C22 | H46 | 1.083384 |
| C22 | C25 | 1.385045 |
| C23 | H47 | 1.083819 |
| C23 | C26 | 1.384782 |
| C24 | C25 | 1.393276 |
| C24 | C26 | 1.393596 |
| C25 | H48 | 1.083755 |
| C26 | H49 | 1.079141 |
| C28 | C31 | 1.387603 |
| C28 | C29 | 1.491692 |
| C28 | C30 | 1.386762 |
| C30 | C32 | 1.378887 |
| C31 | C33 | 1.378133 |
| C32 | C34 | 1.386847 |
| C32 | H52 | 1.081631 |
| C33 | H53 | 1.081540 |
| C33 | C34 | 1.387764 |
| C34 | H54 | 1.081338 |
Solvation input
| CPCM Dielectric | -0.04133825Eh |
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 | -2014.66196092 | Eh |
| Nuclear Repulsion | 3518.58486777 | Eh |
| Electronic Energy | -5533.24682869 | Eh |
| One Electron Energy | -9757.19620092 | Eh |
| Two Electron Energy | 4223.94937223 | Eh |
| Potential Energy | -4022.33678562 | Eh |
| Kinetic Energy | 2007.67482470 | Eh |
| Virial Ratio | 2.00348021 | |
| Dispersion correction | -0.030221313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.45075 | 30.97093 | 2.52018 |
| y | -6.68061 | 5.42780 | -1.25281 |
| z | 10.69456 | -9.95759 | 0.73697 |
| μ [Debye] | 7.39482 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66196092 | Eh |
| Final Single Point Energy | -2014.69218224 | |
| CPCM Dielectric | -0.04133825 | Eh |
| Nuclear Repulsion | 3518.58486777 | Eh |
| Dispersion correction | -0.030221313 | Eh |
Report data
This HTML file
