GENERAL INFO
| Title: | Fenpyroximate_Z_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346194 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H27N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.460214 |
| O1 | C12 | 1.318352 |
| O2 | C26 | 1.376926 |
| O2 | C15 | 1.338710 |
| O3 | N7 | 1.374494 |
| O3 | C22 | 1.407664 |
| O4 | C12 | 1.209824 |
| N5 | C25 | 1.442729 |
| N5 | C15 | 1.337269 |
| N5 | N6 | 1.338796 |
| N6 | C16 | 1.316844 |
| N7 | C24 | 1.271738 |
| C8 | C10 | 1.521919 |
| C8 | C11 | 1.522223 |
| C8 | C9 | 1.522569 |
| C9 | H34 | 1.088205 |
| C9 | H33 | 1.091535 |
| C9 | H32 | 1.090849 |
| C10 | H36 | 1.091454 |
| C10 | H35 | 1.089881 |
| C10 | H37 | 1.091379 |
| C11 | H39 | 1.091380 |
| C11 | H40 | 1.087953 |
| C11 | H38 | 1.091009 |
| C12 | C13 | 1.486317 |
| C13 | C18 | 1.392979 |
| C13 | C19 | 1.392651 |
| C14 | C24 | 1.440663 |
| C14 | C16 | 1.415073 |
| C14 | C15 | 1.384733 |
| C16 | C23 | 1.487036 |
| C17 | C20 | 1.392246 |
| C17 | C21 | 1.391180 |
| C17 | C22 | 1.504723 |
| C18 | C20 | 1.382513 |
| C18 | H41 | 1.081924 |
| C19 | C21 | 1.385912 |
| C19 | H42 | 1.081495 |
| C20 | H43 | 1.083796 |
| C21 | H44 | 1.082160 |
| C22 | H46 | 1.094868 |
| C22 | H45 | 1.093132 |
| C23 | H47 | 1.090992 |
| C23 | H49 | 1.089076 |
| C23 | H48 | 1.091158 |
| C24 | H50 | 1.090168 |
| C25 | H51 | 1.089786 |
| C25 | H52 | 1.087285 |
| C25 | H53 | 1.086128 |
| C26 | C27 | 1.386832 |
| C26 | C28 | 1.385724 |
| C27 | H54 | 1.082839 |
| C27 | C29 | 1.385922 |
| C28 | C30 | 1.389366 |
| C28 | H55 | 1.082873 |
| C29 | C31 | 1.389057 |
| C29 | H56 | 1.082352 |
| C30 | C31 | 1.386530 |
| C30 | H57 | 1.082471 |
| C31 | H58 | 1.081938 |
Solvation input
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.81099 | -22.71841 | 0.09258 |
| y | -7.73034 | 7.32837 | -0.40197 |
| z | -11.35876 | 10.44305 | -0.91571 |
| μ [Debye] | 2.55279 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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