GENERAL INFO
| Title: | Flucycloxuron_E_CONF323_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343989 |
| 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 | 1.732667 |
| F2 | C30 | 1.333850 |
| F3 | C31 | 1.335995 |
| O4 | C20 | 1.422309 |
| O4 | N7 | 1.368282 |
| O5 | C27 | 1.214445 |
| O6 | C29 | 1.214628 |
| N7 | C13 | 1.272064 |
| N8 | C24 | 1.400319 |
| N8 | H50 | 1.014984 |
| N8 | C27 | 1.346905 |
| N9 | H51 | 1.012364 |
| N9 | C27 | 1.404064 |
| N9 | C29 | 1.361211 |
| C10 | C12 | 1.505527 |
| C10 | C11 | 1.505865 |
| C10 | H35 | 1.083823 |
| C10 | C13 | 1.476276 |
| C11 | H36 | 1.082744 |
| C11 | C12 | 1.487966 |
| C11 | H37 | 1.082413 |
| C12 | H38 | 1.082411 |
| C12 | H39 | 1.082921 |
| C13 | C14 | 1.484731 |
| C14 | C16 | 1.390447 |
| C14 | C15 | 1.391018 |
| C15 | H40 | 1.082673 |
| C15 | C17 | 1.386272 |
| C16 | C18 | 1.386702 |
| C16 | H41 | 1.082714 |
| C17 | C19 | 1.385877 |
| C17 | H42 | 1.081650 |
| C18 | C19 | 1.385503 |
| C18 | H43 | 1.081609 |
| C20 | C21 | 1.500219 |
| C20 | H45 | 1.094048 |
| C20 | H44 | 1.091092 |
| C21 | C23 | 1.389250 |
| C21 | C22 | 1.392060 |
| C22 | H46 | 1.083650 |
| C22 | C25 | 1.382439 |
| C23 | C26 | 1.387634 |
| C23 | H47 | 1.083269 |
| C24 | C26 | 1.394293 |
| C24 | C25 | 1.396295 |
| C25 | H48 | 1.083705 |
| C26 | H49 | 1.077829 |
| C28 | C30 | 1.388862 |
| C28 | C29 | 1.492660 |
| C28 | C31 | 1.388228 |
| C30 | C32 | 1.378609 |
| C31 | C33 | 1.378583 |
| C32 | C34 | 1.387100 |
| C32 | H52 | 1.081676 |
| C33 | C34 | 1.386548 |
| C33 | H53 | 1.081684 |
| C34 | H54 | 1.081418 |
Solvation input
| CPCM Dielectric | -0.04220225Eh |
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 | -2014.66597259 | Eh |
| Nuclear Repulsion | 3281.24775229 | Eh |
| Electronic Energy | -5295.91372488 | Eh |
| One Electron Energy | -9282.62018688 | Eh |
| Two Electron Energy | 3986.70646200 | Eh |
| Potential Energy | -4022.31753759 | Eh |
| Kinetic Energy | 2007.65156501 | Eh |
| Virial Ratio | 2.00349384 | |
| Dispersion correction | -0.025129218 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.11657 | 27.38539 | 2.26882 |
| y | -6.41131 | 5.75217 | -0.65914 |
| z | 10.90833 | -10.25477 | 0.65356 |
| μ [Debye] | 6.23085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66597259 | Eh |
| Final Single Point Energy | -2014.6911018 | |
| CPCM Dielectric | -0.04220225 | Eh |
| Nuclear Repulsion | 3281.24775229 | Eh |
| Dispersion correction | -0.025129218 | Eh |
Report data
This HTML file
