GENERAL INFO
| Title: | Flucycloxuron_Z_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343800 |
| 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 | 1.732024 |
| F2 | C30 | 1.336726 |
| F3 | C31 | 1.334413 |
| O4 | N7 | 1.362568 |
| O4 | C20 | 1.415814 |
| O5 | C27 | 1.214325 |
| O6 | C29 | 1.215263 |
| N7 | C13 | 1.275005 |
| N8 | C24 | 1.399063 |
| N8 | C27 | 1.345709 |
| N8 | H50 | 1.015773 |
| N9 | H51 | 1.012636 |
| N9 | C29 | 1.359317 |
| N9 | C27 | 1.405635 |
| C10 | C11 | 1.496810 |
| C10 | H35 | 1.086076 |
| C10 | C12 | 1.502799 |
| C10 | C13 | 1.487011 |
| C11 | H36 | 1.082975 |
| C11 | H37 | 1.082361 |
| C11 | C12 | 1.493440 |
| C12 | H38 | 1.082408 |
| C12 | H39 | 1.083263 |
| C13 | C14 | 1.476497 |
| C14 | C16 | 1.393620 |
| C14 | C15 | 1.394869 |
| C15 | C17 | 1.384288 |
| C15 | H40 | 1.082132 |
| C16 | C18 | 1.385610 |
| C16 | H41 | 1.082301 |
| C17 | C19 | 1.386342 |
| C17 | H42 | 1.081728 |
| C18 | H43 | 1.081709 |
| C18 | C19 | 1.385650 |
| C20 | C21 | 1.502262 |
| C20 | H44 | 1.094315 |
| C20 | H45 | 1.092409 |
| C21 | C22 | 1.389335 |
| C21 | C23 | 1.390291 |
| C22 | C25 | 1.383465 |
| C22 | H46 | 1.083695 |
| C23 | C26 | 1.386261 |
| C23 | H47 | 1.083458 |
| C24 | C26 | 1.395313 |
| C24 | C25 | 1.395305 |
| C25 | H48 | 1.083805 |
| C26 | H49 | 1.077378 |
| C28 | C29 | 1.491727 |
| C28 | C31 | 1.388291 |
| C28 | C30 | 1.386878 |
| C30 | C32 | 1.379216 |
| C31 | C33 | 1.377920 |
| C32 | C34 | 1.386784 |
| C32 | H52 | 1.081574 |
| C33 | C34 | 1.387587 |
| C33 | H53 | 1.081649 |
| C34 | H54 | 1.081370 |
Solvation input
| CPCM Dielectric | -0.04021937Eh |
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 | -2014.66590831 | Eh |
| Nuclear Repulsion | 3295.48258890 | Eh |
| Electronic Energy | -5310.14849721 | Eh |
| One Electron Energy | -9310.88595199 | Eh |
| Two Electron Energy | 4000.73745478 | Eh |
| Potential Energy | -4022.33009146 | Eh |
| Kinetic Energy | 2007.66418315 | Eh |
| Virial Ratio | 2.00348750 | |
| Dispersion correction | -0.025498904 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.76699 | -24.97230 | -2.20531 |
| y | -20.20488 | 20.10839 | -0.09649 |
| z | 8.91559 | -8.38818 | 0.52741 |
| μ [Debye] | 5.76873 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66590831 | Eh |
| Final Single Point Energy | -2014.69140721 | |
| CPCM Dielectric | -0.04021937 | Eh |
| Nuclear Repulsion | 3295.4825889 | Eh |
| Dispersion correction | -0.025498904 | Eh |
Report data
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