GENERAL INFO
| Title: | Flucycloxuron_Z_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343796 |
| 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 | 1.732458 |
| F2 | C30 | 1.334002 |
| F3 | C31 | 1.336553 |
| O4 | N7 | 1.362248 |
| O4 | C20 | 1.415116 |
| O5 | C27 | 1.214786 |
| O6 | C29 | 1.215233 |
| N7 | C13 | 1.275056 |
| N8 | C24 | 1.398785 |
| N8 | C27 | 1.345701 |
| N8 | H50 | 1.015672 |
| N9 | H51 | 1.012458 |
| N9 | C29 | 1.360049 |
| N9 | C27 | 1.404475 |
| C10 | C12 | 1.497155 |
| C10 | H35 | 1.085677 |
| C10 | C11 | 1.503930 |
| C10 | C13 | 1.486193 |
| C11 | C12 | 1.492659 |
| C11 | H37 | 1.082314 |
| C11 | H36 | 1.083285 |
| C12 | H39 | 1.082843 |
| C12 | H38 | 1.082338 |
| C13 | C14 | 1.476176 |
| C14 | C15 | 1.394638 |
| C14 | C16 | 1.393640 |
| C15 | C17 | 1.384396 |
| C15 | H40 | 1.081974 |
| C16 | C18 | 1.385697 |
| C16 | H41 | 1.082311 |
| C17 | C19 | 1.386257 |
| C17 | H42 | 1.081648 |
| C18 | H43 | 1.081651 |
| C18 | C19 | 1.385592 |
| C20 | C21 | 1.502300 |
| C20 | H45 | 1.094514 |
| C20 | H44 | 1.092535 |
| C21 | C22 | 1.389303 |
| C21 | C23 | 1.389878 |
| C22 | C25 | 1.383567 |
| C22 | H46 | 1.083678 |
| C23 | C26 | 1.386360 |
| C23 | H47 | 1.083289 |
| C24 | C25 | 1.395121 |
| C24 | C26 | 1.395107 |
| C25 | H48 | 1.083759 |
| C26 | H49 | 1.077180 |
| C28 | C29 | 1.491436 |
| C28 | C30 | 1.388509 |
| C28 | C31 | 1.387409 |
| C30 | C32 | 1.378282 |
| C31 | C33 | 1.378929 |
| C32 | C34 | 1.387503 |
| C32 | H52 | 1.081618 |
| C33 | C34 | 1.386716 |
| C33 | H53 | 1.081583 |
| C34 | H54 | 1.081363 |
Solvation input
| CPCM Dielectric | -0.04036342Eh |
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 | -2014.66601581 | Eh |
| Nuclear Repulsion | 3292.65945149 | Eh |
| Electronic Energy | -5307.32546730 | Eh |
| One Electron Energy | -9305.25501562 | Eh |
| Two Electron Energy | 3997.92954832 | Eh |
| Potential Energy | -4022.33460640 | Eh |
| Kinetic Energy | 2007.66859059 | Eh |
| Virial Ratio | 2.00348535 | |
| Dispersion correction | -0.025434311 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.03845 | -25.23645 | -2.19800 |
| y | -20.02061 | 19.90405 | -0.11656 |
| z | -9.74065 | 9.20094 | -0.53972 |
| μ [Debye] | 5.76045 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66601581 | Eh |
| Final Single Point Energy | -2014.69145012 | |
| CPCM Dielectric | -0.04036342 | Eh |
| Nuclear Repulsion | 3292.65945149 | Eh |
| Dispersion correction | -0.025434311 | Eh |
Report data
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