GENERAL INFO
| Title: | Flucycloxuron_E_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344059 |
| 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 | 1.731369 |
| F2 | C30 | 1.336336 |
| F3 | C31 | 1.334060 |
| O4 | C20 | 1.416404 |
| O4 | N7 | 1.369415 |
| O5 | C27 | 1.214537 |
| O6 | C29 | 1.215836 |
| N7 | C13 | 1.272295 |
| N8 | C24 | 1.399051 |
| N8 | C27 | 1.345613 |
| N8 | H50 | 1.015711 |
| N9 | C27 | 1.405727 |
| N9 | H51 | 1.012840 |
| N9 | C29 | 1.360338 |
| C10 | C11 | 1.496337 |
| C10 | C13 | 1.483603 |
| C10 | C12 | 1.511821 |
| C10 | H35 | 1.083803 |
| C11 | H36 | 1.081686 |
| C11 | C12 | 1.489803 |
| C11 | H37 | 1.082370 |
| C12 | H39 | 1.083072 |
| C12 | H38 | 1.082620 |
| C13 | C14 | 1.480565 |
| C14 | C16 | 1.393742 |
| C14 | C15 | 1.394215 |
| C15 | C17 | 1.385091 |
| C15 | H40 | 1.081250 |
| C16 | C18 | 1.385647 |
| C16 | H41 | 1.082671 |
| C17 | H42 | 1.081652 |
| C17 | C19 | 1.386000 |
| C18 | C19 | 1.385389 |
| C18 | H43 | 1.081700 |
| C20 | C21 | 1.502730 |
| C20 | H45 | 1.092466 |
| C20 | H44 | 1.094858 |
| C21 | C23 | 1.386574 |
| C21 | C22 | 1.393249 |
| C22 | C25 | 1.380459 |
| C22 | H46 | 1.083462 |
| C23 | C26 | 1.389407 |
| C23 | H47 | 1.083821 |
| C24 | C26 | 1.392325 |
| C24 | C25 | 1.398111 |
| C25 | H48 | 1.084125 |
| C26 | H49 | 1.077573 |
| C28 | C29 | 1.491881 |
| C28 | C31 | 1.389336 |
| C28 | C30 | 1.388047 |
| C30 | C32 | 1.378982 |
| C31 | C33 | 1.378216 |
| C32 | H52 | 1.081639 |
| C32 | C34 | 1.386385 |
| C33 | H53 | 1.081613 |
| C33 | C34 | 1.387347 |
| C34 | H54 | 1.081417 |
Solvation input
| CPCM Dielectric | -0.03973549Eh |
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 | -2014.66535389 | Eh |
| Nuclear Repulsion | 3334.57554929 | Eh |
| Electronic Energy | -5349.24090319 | Eh |
| One Electron Energy | -9389.07205041 | Eh |
| Two Electron Energy | 4039.83114722 | Eh |
| Potential Energy | -4022.31592834 | Eh |
| Kinetic Energy | 2007.65057445 | Eh |
| Virial Ratio | 2.00349402 | |
| Dispersion correction | -0.025659012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.51558 | 20.04894 | 2.53336 |
| y | 12.03722 | -12.47090 | -0.43368 |
| z | -12.97259 | 12.20628 | -0.76631 |
| μ [Debye] | 6.81714 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66535389 | Eh |
| Final Single Point Energy | -2014.69101291 | |
| CPCM Dielectric | -0.03973549 | Eh |
| Nuclear Repulsion | 3334.57554929 | Eh |
| Dispersion correction | -0.025659012 | Eh |
Report data
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