GENERAL INFO
| Title: | Flucycloxuron_Z_CONF158_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343786 |
| 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 | 1.731933 |
| F2 | C30 | 1.334329 |
| F3 | C31 | 1.335914 |
| O4 | N7 | 1.358377 |
| O4 | C20 | 1.422422 |
| O5 | C27 | 1.214387 |
| O6 | C29 | 1.215087 |
| N7 | C13 | 1.275927 |
| N8 | H50 | 1.015374 |
| N8 | C24 | 1.399423 |
| N8 | C27 | 1.346259 |
| N9 | H51 | 1.012601 |
| N9 | C27 | 1.404950 |
| N9 | C29 | 1.360133 |
| C10 | C11 | 1.498066 |
| C10 | H35 | 1.086343 |
| C10 | C12 | 1.500739 |
| C10 | C13 | 1.487288 |
| C11 | H37 | 1.082502 |
| C11 | C12 | 1.493481 |
| C11 | H36 | 1.083217 |
| C12 | H39 | 1.082926 |
| C12 | H38 | 1.082433 |
| C13 | C14 | 1.477254 |
| C14 | C15 | 1.393852 |
| C14 | C16 | 1.396369 |
| C15 | H40 | 1.081906 |
| C15 | C17 | 1.386290 |
| C16 | C18 | 1.383553 |
| C16 | H41 | 1.081933 |
| C17 | H42 | 1.081646 |
| C17 | C19 | 1.384876 |
| C18 | C19 | 1.387062 |
| C18 | H43 | 1.081783 |
| C20 | C21 | 1.502997 |
| C20 | H44 | 1.093256 |
| C20 | H45 | 1.091211 |
| C21 | C22 | 1.390457 |
| C21 | C23 | 1.392303 |
| C22 | H46 | 1.083642 |
| C22 | C25 | 1.383899 |
| C23 | C26 | 1.386183 |
| C23 | H47 | 1.082932 |
| C24 | C26 | 1.395494 |
| C24 | C25 | 1.394231 |
| C25 | H48 | 1.083857 |
| C26 | H49 | 1.077947 |
| C28 | C31 | 1.387521 |
| C28 | C29 | 1.491947 |
| C28 | C30 | 1.388378 |
| C30 | C32 | 1.378645 |
| C31 | C33 | 1.378665 |
| C32 | H52 | 1.081698 |
| C32 | C34 | 1.387550 |
| C33 | H53 | 1.081695 |
| C33 | C34 | 1.386484 |
| C34 | H54 | 1.081468 |
Solvation input
| CPCM Dielectric | -0.04009505Eh |
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 | -2014.66440917 | Eh |
| Nuclear Repulsion | 3270.31858537 | Eh |
| Electronic Energy | -5284.98299454 | Eh |
| One Electron Energy | -9260.47765775 | Eh |
| Two Electron Energy | 3975.49466321 | Eh |
| Potential Energy | -4022.31297386 | Eh |
| Kinetic Energy | 2007.64856469 | Eh |
| Virial Ratio | 2.00349456 | |
| Dispersion correction | -0.025316124 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.87342 | -21.54849 | -2.67507 |
| y | -15.74300 | 15.52208 | -0.22092 |
| z | 9.64911 | -8.80135 | 0.84776 |
| μ [Debye] | 7.15484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66440917 | Eh |
| Final Single Point Energy | -2014.68972529 | |
| CPCM Dielectric | -0.04009505 | Eh |
| Nuclear Repulsion | 3270.31858537 | Eh |
| Dispersion correction | -0.025316124 | Eh |
Report data
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