GENERAL INFO
| Title: | Flucycloxuron_E_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344008 |
| 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 | 1.731737 |
| F2 | C30 | 1.336309 |
| F3 | C31 | 1.334416 |
| O4 | N7 | 1.366009 |
| O4 | C20 | 1.423839 |
| O5 | C27 | 1.214129 |
| O6 | C29 | 1.215250 |
| N7 | C13 | 1.272495 |
| N8 | H50 | 1.015744 |
| N8 | C24 | 1.398012 |
| N8 | C27 | 1.345715 |
| N9 | H51 | 1.012288 |
| N9 | C29 | 1.359693 |
| N9 | C27 | 1.405571 |
| C10 | C11 | 1.494901 |
| C10 | H35 | 1.083772 |
| C10 | C12 | 1.511062 |
| C10 | C13 | 1.483318 |
| C11 | C12 | 1.490744 |
| C11 | H37 | 1.082295 |
| C11 | H36 | 1.081258 |
| C12 | H39 | 1.082942 |
| C12 | H38 | 1.082198 |
| C13 | C14 | 1.481307 |
| C14 | C15 | 1.394066 |
| C14 | C16 | 1.393972 |
| C15 | C17 | 1.385310 |
| C15 | H40 | 1.081404 |
| C16 | H41 | 1.082595 |
| C16 | C18 | 1.385554 |
| C17 | H42 | 1.081624 |
| C17 | C19 | 1.386127 |
| C18 | H43 | 1.081655 |
| C18 | C19 | 1.385512 |
| C20 | C21 | 1.500062 |
| C20 | H44 | 1.093937 |
| C20 | H45 | 1.090909 |
| C21 | C22 | 1.391960 |
| C21 | C23 | 1.389468 |
| C22 | H46 | 1.082865 |
| C22 | C25 | 1.381613 |
| C23 | C26 | 1.387821 |
| C23 | H47 | 1.083939 |
| C24 | C25 | 1.396873 |
| C24 | C26 | 1.394625 |
| C25 | H48 | 1.083846 |
| C26 | H49 | 1.077425 |
| C28 | C30 | 1.386900 |
| C28 | C31 | 1.388221 |
| C28 | C29 | 1.491425 |
| C30 | C32 | 1.378721 |
| C31 | C33 | 1.378127 |
| C32 | C34 | 1.386649 |
| C32 | H52 | 1.081511 |
| C33 | H53 | 1.081577 |
| C33 | C34 | 1.387690 |
| C34 | H54 | 1.081261 |
Solvation input
| CPCM Dielectric | -0.03967218Eh |
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 | -2014.66492195 | Eh |
| Nuclear Repulsion | 3319.00078663 | Eh |
| Electronic Energy | -5333.66570859 | Eh |
| One Electron Energy | -9358.01673125 | Eh |
| Two Electron Energy | 4024.35102266 | Eh |
| Potential Energy | -4022.32946385 | Eh |
| Kinetic Energy | 2007.66454190 | Eh |
| Virial Ratio | 2.00348683 | |
| Dispersion correction | -0.025481003 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.22519 | 16.92451 | 2.69931 |
| y | 1.50626 | -2.25984 | -0.75358 |
| z | -17.05895 | 16.30323 | -0.75572 |
| μ [Debye] | 7.37791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66492195 | Eh |
| Final Single Point Energy | -2014.69040296 | |
| CPCM Dielectric | -0.03967218 | Eh |
| Nuclear Repulsion | 3319.00078663 | Eh |
| Dispersion correction | -0.025481003 | Eh |
Report data
This HTML file
