GENERAL INFO
| Title: | Flucycloxuron_E_CONF238_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344028 |
| 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 | 1.732491 |
| F2 | C30 | 1.334671 |
| F3 | C31 | 1.335631 |
| O4 | N7 | 1.373819 |
| O4 | C20 | 1.414915 |
| O5 | C27 | 1.214301 |
| O6 | C29 | 1.214656 |
| N7 | C13 | 1.272424 |
| N8 | C27 | 1.345725 |
| N8 | C24 | 1.399525 |
| N8 | H50 | 1.015373 |
| N9 | C27 | 1.405423 |
| N9 | H51 | 1.013746 |
| N9 | C29 | 1.359135 |
| C10 | C13 | 1.475658 |
| C10 | H35 | 1.083627 |
| C10 | C12 | 1.506191 |
| C10 | C11 | 1.505725 |
| C11 | H37 | 1.082264 |
| C11 | C12 | 1.487327 |
| C11 | H36 | 1.082787 |
| C12 | H39 | 1.082798 |
| C12 | H38 | 1.082360 |
| C13 | C14 | 1.484330 |
| C14 | C16 | 1.390875 |
| C14 | C15 | 1.390229 |
| C15 | C17 | 1.386732 |
| C15 | H40 | 1.082764 |
| C16 | C18 | 1.386226 |
| C16 | H41 | 1.082906 |
| C17 | C19 | 1.385552 |
| C17 | H42 | 1.081671 |
| C18 | C19 | 1.385918 |
| C18 | H43 | 1.081761 |
| C20 | H44 | 1.094738 |
| C20 | C21 | 1.502451 |
| C20 | H45 | 1.092308 |
| C21 | C23 | 1.388951 |
| C21 | C22 | 1.390663 |
| C22 | C25 | 1.385851 |
| C22 | H46 | 1.083828 |
| C23 | H47 | 1.083719 |
| C23 | C26 | 1.383988 |
| C24 | C25 | 1.395625 |
| C24 | C26 | 1.394776 |
| C25 | H48 | 1.077639 |
| C26 | H49 | 1.083944 |
| C28 | C29 | 1.492122 |
| C28 | C30 | 1.386081 |
| C28 | C31 | 1.385215 |
| C30 | C32 | 1.378341 |
| C31 | C33 | 1.378620 |
| C32 | H52 | 1.081235 |
| C32 | C34 | 1.387191 |
| C33 | H53 | 1.081343 |
| C33 | C34 | 1.386395 |
| C34 | H54 | 1.081468 |
Solvation input
| CPCM Dielectric | -0.04160046Eh |
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 | -2014.66553542 | Eh |
| Nuclear Repulsion | 3326.78698672 | Eh |
| Electronic Energy | -5341.45252214 | Eh |
| One Electron Energy | -9373.55893126 | Eh |
| Two Electron Energy | 4032.10640911 | Eh |
| Potential Energy | -4022.34145291 | Eh |
| Kinetic Energy | 2007.67591748 | Eh |
| Virial Ratio | 2.00348145 | |
| Dispersion correction | -0.026142925 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.61929 | 26.01378 | 2.39449 |
| y | 12.13728 | -11.43204 | 0.70524 |
| z | -9.14603 | 8.40866 | -0.73737 |
| μ [Debye] | 6.61583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66553542 | Eh |
| Final Single Point Energy | -2014.69167835 | |
| CPCM Dielectric | -0.04160046 | Eh |
| Nuclear Repulsion | 3326.78698672 | Eh |
| Dispersion correction | -0.026142925 | Eh |
Report data
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