GENERAL INFO
| Title: | Flucycloxuron_Z_CONF307_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343771 |
| 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 | 1.732035 |
| F2 | C30 | 1.333627 |
| F3 | C31 | 1.336367 |
| O4 | N7 | 1.361832 |
| O4 | C20 | 1.417252 |
| O5 | C27 | 1.214776 |
| O6 | C29 | 1.215907 |
| N7 | C13 | 1.275581 |
| N8 | H50 | 1.016274 |
| N8 | C24 | 1.399123 |
| N8 | C27 | 1.345433 |
| N9 | H51 | 1.012871 |
| N9 | C29 | 1.359811 |
| N9 | C27 | 1.406275 |
| C10 | C13 | 1.486719 |
| C10 | C12 | 1.503044 |
| C10 | H35 | 1.086377 |
| C10 | C11 | 1.497061 |
| C11 | C12 | 1.492894 |
| C11 | H37 | 1.082507 |
| C11 | H36 | 1.083078 |
| C12 | H38 | 1.082464 |
| C12 | H39 | 1.082950 |
| C13 | C14 | 1.476560 |
| C14 | C16 | 1.393952 |
| C14 | C15 | 1.395449 |
| C15 | C17 | 1.384267 |
| C15 | H40 | 1.081918 |
| C16 | C18 | 1.385687 |
| C16 | H41 | 1.082056 |
| C17 | C19 | 1.386679 |
| C17 | H42 | 1.081739 |
| C18 | C19 | 1.385354 |
| C18 | H43 | 1.081636 |
| C20 | C21 | 1.501841 |
| C20 | H45 | 1.094459 |
| C20 | H44 | 1.092287 |
| C21 | C23 | 1.388879 |
| C21 | C22 | 1.390633 |
| C22 | C25 | 1.386021 |
| C22 | H46 | 1.083724 |
| C23 | C26 | 1.383865 |
| C23 | H47 | 1.083648 |
| C24 | C26 | 1.395007 |
| C24 | C25 | 1.396185 |
| C25 | H48 | 1.077401 |
| C26 | H49 | 1.083773 |
| C28 | C30 | 1.389356 |
| C28 | C29 | 1.491305 |
| C28 | C31 | 1.388396 |
| C30 | C32 | 1.378273 |
| C31 | C33 | 1.378985 |
| C32 | H52 | 1.081690 |
| C32 | C34 | 1.387182 |
| C33 | C34 | 1.386521 |
| C33 | H53 | 1.081653 |
| C34 | H54 | 1.081376 |
Solvation input
| CPCM Dielectric | -0.04074481Eh |
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 | -2014.66631776 | Eh |
| Nuclear Repulsion | 3282.54393465 | Eh |
| Electronic Energy | -5297.21025241 | Eh |
| One Electron Energy | -9285.25032302 | Eh |
| Two Electron Energy | 3988.04007061 | Eh |
| Potential Energy | -4022.31459342 | Eh |
| Kinetic Energy | 2007.64827565 | Eh |
| Virial Ratio | 2.00349565 | |
| Dispersion correction | -0.024784607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.69527 | -29.72576 | -2.03050 |
| y | -21.96076 | 22.02180 | 0.06104 |
| z | -6.44383 | 5.95845 | -0.48538 |
| μ [Debye] | 5.30880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66631776 | Eh |
| Final Single Point Energy | -2014.69110237 | |
| CPCM Dielectric | -0.04074481 | Eh |
| Nuclear Repulsion | 3282.54393465 | Eh |
| Dispersion correction | -0.024784607 | Eh |
Report data
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