GENERAL INFO
| Title: | Flucycloxuron_Z_CONF157_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343787 |
| 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 | 1.731942 |
| F2 | C30 | 1.334502 |
| F3 | C31 | 1.336352 |
| O4 | N7 | 1.358582 |
| O4 | C20 | 1.424864 |
| O5 | C27 | 1.214550 |
| O6 | C29 | 1.214940 |
| N7 | C13 | 1.275533 |
| N8 | H50 | 1.015413 |
| N8 | C24 | 1.399050 |
| N8 | C27 | 1.346469 |
| N9 | H51 | 1.012861 |
| N9 | C27 | 1.405331 |
| N9 | C29 | 1.359661 |
| C10 | C12 | 1.498291 |
| C10 | C13 | 1.487064 |
| C10 | H35 | 1.086303 |
| C10 | C11 | 1.500584 |
| C11 | C12 | 1.493706 |
| C11 | H36 | 1.083084 |
| C11 | H37 | 1.082474 |
| C12 | H39 | 1.083237 |
| C12 | H38 | 1.082469 |
| C13 | C14 | 1.477436 |
| C14 | C15 | 1.393642 |
| C14 | C16 | 1.396425 |
| C15 | H40 | 1.081980 |
| C15 | C17 | 1.386497 |
| C16 | H41 | 1.081675 |
| C16 | C18 | 1.383036 |
| C17 | C19 | 1.384746 |
| C17 | H42 | 1.081614 |
| C18 | C19 | 1.387134 |
| C18 | H43 | 1.081779 |
| C20 | C21 | 1.500927 |
| C20 | H45 | 1.093033 |
| C20 | H44 | 1.090672 |
| C21 | C23 | 1.392051 |
| C21 | C22 | 1.391418 |
| C22 | C25 | 1.382994 |
| C22 | H46 | 1.084040 |
| C23 | C26 | 1.386493 |
| C23 | H47 | 1.083337 |
| C24 | C26 | 1.395094 |
| C24 | C25 | 1.395108 |
| C25 | H48 | 1.084359 |
| C26 | H49 | 1.078691 |
| C28 | C30 | 1.387717 |
| C28 | C31 | 1.386678 |
| C28 | C29 | 1.491599 |
| C30 | C32 | 1.378403 |
| C31 | C33 | 1.378953 |
| C32 | C34 | 1.387537 |
| C32 | H52 | 1.081665 |
| C33 | H53 | 1.081609 |
| C33 | C34 | 1.386763 |
| C34 | H54 | 1.081387 |
Solvation input
| CPCM Dielectric | -0.04010948Eh |
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 | -2014.66459319 | Eh |
| Nuclear Repulsion | 3299.08922249 | Eh |
| Electronic Energy | -5313.75381568 | Eh |
| One Electron Energy | -9318.07372797 | Eh |
| Two Electron Energy | 4004.31991228 | Eh |
| Potential Energy | -4022.32056511 | Eh |
| Kinetic Energy | 2007.65597192 | Eh |
| Virial Ratio | 2.00349095 | |
| Dispersion correction | -0.025669353 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.85152 | -20.54183 | -2.69031 |
| y | -15.84041 | 15.78497 | -0.05544 |
| z | -10.85451 | 9.74816 | -1.10635 |
| μ [Debye] | 7.39521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66459319 | Eh |
| Final Single Point Energy | -2014.69026254 | |
| CPCM Dielectric | -0.04010948 | Eh |
| Nuclear Repulsion | 3299.08922249 | Eh |
| Dispersion correction | -0.025669353 | Eh |
Report data
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