GENERAL INFO
| Title: | Flucycloxuron_Z_CONF445_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343738 |
| 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 | 1.731803 |
| F2 | C30 | 1.333399 |
| F3 | C31 | 1.336321 |
| O4 | N7 | 1.360387 |
| O4 | C20 | 1.421637 |
| O5 | C27 | 1.214203 |
| O6 | C29 | 1.215476 |
| N7 | C13 | 1.275621 |
| N8 | H50 | 1.015749 |
| N8 | C27 | 1.345497 |
| N8 | C24 | 1.397678 |
| N9 | C27 | 1.405976 |
| N9 | H51 | 1.012514 |
| N9 | C29 | 1.359884 |
| C10 | C12 | 1.503195 |
| C10 | C11 | 1.496785 |
| C10 | H35 | 1.085947 |
| C10 | C13 | 1.486889 |
| C11 | C12 | 1.492873 |
| C11 | H37 | 1.082357 |
| C11 | H36 | 1.082946 |
| C12 | H39 | 1.082934 |
| C12 | H38 | 1.082266 |
| C13 | C14 | 1.475990 |
| C14 | C15 | 1.394782 |
| C14 | C16 | 1.394059 |
| C15 | C17 | 1.384643 |
| C15 | H40 | 1.081990 |
| C16 | H41 | 1.082160 |
| C16 | C18 | 1.385128 |
| C17 | H42 | 1.081690 |
| C17 | C19 | 1.386375 |
| C18 | C19 | 1.385664 |
| C18 | H43 | 1.081557 |
| C20 | C21 | 1.498145 |
| C20 | H45 | 1.094999 |
| C20 | H44 | 1.094435 |
| C21 | C23 | 1.386637 |
| C21 | C22 | 1.393885 |
| C22 | C25 | 1.379493 |
| C22 | H46 | 1.083020 |
| C23 | C26 | 1.389651 |
| C23 | H47 | 1.083631 |
| C24 | C26 | 1.392705 |
| C24 | C25 | 1.398229 |
| C25 | H48 | 1.084181 |
| C26 | H49 | 1.077495 |
| C28 | C30 | 1.388823 |
| C28 | C29 | 1.491052 |
| C28 | C31 | 1.387160 |
| C30 | C32 | 1.377863 |
| C31 | C33 | 1.379117 |
| C32 | H52 | 1.081611 |
| C32 | C34 | 1.387504 |
| C33 | H53 | 1.081591 |
| C33 | C34 | 1.386660 |
| C34 | H54 | 1.081363 |
Solvation input
| CPCM Dielectric | -0.03993770Eh |
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 | -2014.66575364 | Eh |
| Nuclear Repulsion | 3190.79775811 | Eh |
| Electronic Energy | -5205.46351175 | Eh |
| One Electron Energy | -9101.12583758 | Eh |
| Two Electron Energy | 3895.66232583 | Eh |
| Potential Energy | -4022.32946172 | Eh |
| Kinetic Energy | 2007.66370808 | Eh |
| Virial Ratio | 2.00348766 | |
| Dispersion correction | -0.024398168 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.86695 | -16.84133 | -2.97439 |
| y | -5.02904 | 5.24468 | 0.21564 |
| z | 5.06174 | -3.94425 | 1.11750 |
| μ [Debye] | 8.09485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66575364 | Eh |
| Final Single Point Energy | -2014.69015181 | |
| CPCM Dielectric | -0.0399377 | Eh |
| Nuclear Repulsion | 3190.79775811 | Eh |
| Dispersion correction | -0.024398168 | Eh |
Report data
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