GENERAL INFO
| Title: | Flucycloxuron_Z_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343778 |
| 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 | 1.731650 |
| F2 | C30 | 1.336189 |
| F3 | C31 | 1.333724 |
| O4 | N7 | 1.357987 |
| O4 | C20 | 1.424464 |
| O5 | C27 | 1.214401 |
| O6 | C29 | 1.215867 |
| N7 | C13 | 1.275216 |
| N8 | C27 | 1.345917 |
| N8 | H50 | 1.016219 |
| N8 | C24 | 1.398137 |
| N9 | C29 | 1.359670 |
| N9 | C27 | 1.406662 |
| N9 | H51 | 1.012094 |
| C10 | C12 | 1.497358 |
| C10 | H35 | 1.086393 |
| C10 | C11 | 1.501716 |
| C10 | C13 | 1.486967 |
| C11 | H36 | 1.083101 |
| C11 | H37 | 1.082399 |
| C11 | C12 | 1.493613 |
| C12 | H38 | 1.082440 |
| C12 | H39 | 1.083180 |
| C13 | C14 | 1.476505 |
| C14 | C16 | 1.396072 |
| C14 | C15 | 1.393925 |
| C15 | C17 | 1.386052 |
| C15 | H40 | 1.082401 |
| C16 | H41 | 1.082278 |
| C16 | C18 | 1.384234 |
| C17 | C19 | 1.385606 |
| C17 | H42 | 1.081814 |
| C18 | C19 | 1.386898 |
| C18 | H43 | 1.082045 |
| C20 | H44 | 1.090839 |
| C20 | C21 | 1.499788 |
| C20 | H45 | 1.093991 |
| C21 | C22 | 1.391417 |
| C21 | C23 | 1.389891 |
| C22 | H46 | 1.083257 |
| C22 | C25 | 1.381774 |
| C23 | C26 | 1.387903 |
| C23 | H47 | 1.084034 |
| C24 | C25 | 1.396711 |
| C24 | C26 | 1.394594 |
| C25 | H48 | 1.084019 |
| C26 | H49 | 1.077933 |
| C28 | C29 | 1.491265 |
| C28 | C30 | 1.387327 |
| C28 | C31 | 1.389251 |
| C30 | C32 | 1.379338 |
| C31 | C33 | 1.377810 |
| C32 | C34 | 1.386776 |
| C32 | H52 | 1.081547 |
| C33 | C34 | 1.387314 |
| C33 | H53 | 1.081755 |
| C34 | H54 | 1.081442 |
Solvation input
| CPCM Dielectric | -0.03981567Eh |
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 | -2014.66583535 | Eh |
| Nuclear Repulsion | 3311.88140551 | Eh |
| Electronic Energy | -5326.54724086 | Eh |
| One Electron Energy | -9343.68521778 | Eh |
| Two Electron Energy | 4017.13797692 | Eh |
| Potential Energy | -4022.31820516 | Eh |
| Kinetic Energy | 2007.65236981 | Eh |
| Virial Ratio | 2.00349337 | |
| Dispersion correction | -0.025413126 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.03901 | -27.93035 | -1.89134 |
| y | -16.56892 | 17.05594 | 0.48702 |
| z | -13.88810 | 13.49903 | -0.38908 |
| μ [Debye] | 5.06177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66583535 | Eh |
| Final Single Point Energy | -2014.69124848 | |
| CPCM Dielectric | -0.03981567 | Eh |
| Nuclear Repulsion | 3311.88140551 | Eh |
| Dispersion correction | -0.025413126 | Eh |
Report data
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