GENERAL INFO
| Title: | /campaign/mol_1 Freq |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/25 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Garcia, Sergio |
| Formula: | C55H37N5 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C42 | 1.457966 |
| C1 | C2 | 1.347935 |
| C1 | H61 | 1.095895 |
| C2 | C3 | 1.462081 |
| C2 | H62 | 1.093947 |
| C3 | C4 | 1.405859 |
| C3 | N41 | 1.336139 |
| C4 | C5 | 1.389086 |
| C4 | H63 | 1.092196 |
| C5 | C6 | 1.390857 |
| C5 | H64 | 1.092649 |
| C6 | C7 | 1.403903 |
| C6 | H65 | 1.091219 |
| C7 | C8 | 1.490610 |
| C7 | N41 | 1.326821 |
| C8 | C9 | 1.402156 |
| C8 | N40 | 1.328425 |
| C9 | C10 | 1.390029 |
| C9 | H66 | 1.091378 |
| C10 | C11 | 1.389813 |
| C10 | H67 | 1.092500 |
| C11 | C12 | 1.403652 |
| C11 | H68 | 1.090355 |
| C12 | C13 | 1.493593 |
| C12 | N40 | 1.330245 |
| C13 | C14 | 1.405097 |
| C13 | N39 | 1.327036 |
| C14 | C15 | 1.390578 |
| C14 | H69 | 1.090192 |
| C15 | C16 | 1.388987 |
| C15 | H70 | 1.092604 |
| C16 | C17 | 1.405602 |
| C16 | H71 | 1.092152 |
| C17 | C18 | 1.462760 |
| C17 | N39 | 1.334432 |
| C18 | C19 | 1.347671 |
| C18 | H72 | 1.094308 |
| C19 | C20 | 1.459817 |
| C19 | H73 | 1.096660 |
| C20 | C38 | 1.406344 |
| C20 | C21 | 1.404410 |
| C21 | C22 | 1.390639 |
| C21 | H74 | 1.092735 |
| C22 | C23 | 1.397944 |
| C22 | H75 | 1.091047 |
| C23 | N24 | 1.407159 |
| C23 | C37 | 1.401652 |
| N24 | C25 | 1.392997 |
| N24 | C36 | 1.392830 |
| C25 | C30 | 1.414820 |
| C25 | C26 | 1.396724 |
| C26 | C27 | 1.390376 |
| C26 | H76 | 1.090194 |
| C27 | C28 | 1.403094 |
| C27 | H77 | 1.092232 |
| C28 | C29 | 1.389450 |
| C28 | H78 | 1.092071 |
| C29 | C30 | 1.397409 |
| C29 | H79 | 1.092252 |
| C30 | C31 | 1.444454 |
| C31 | C36 | 1.416771 |
| C31 | C32 | 1.396695 |
| C32 | C33 | 1.390650 |
| C32 | H80 | 1.092496 |
| C33 | C34 | 1.403337 |
| C33 | H81 | 1.092186 |
| C34 | C35 | 1.392269 |
| C34 | H82 | 1.092620 |
| C35 | C36 | 1.395923 |
| C35 | H83 | 1.090655 |
| C37 | C38 | 1.384725 |
| C37 | H84 | 1.091249 |
| C38 | H85 | 1.091870 |
| C42 | C60 | 1.406607 |
| C42 | C43 | 1.404354 |
| C43 | C44 | 1.390205 |
| C43 | H86 | 1.092613 |
| C44 | C45 | 1.398175 |
| C44 | H87 | 1.090625 |
| C45 | N46 | 1.405270 |
| C45 | C59 | 1.402676 |
| N46 | C47 | 1.393659 |
| N46 | C58 | 1.393039 |
| C47 | C52 | 1.414646 |
| C47 | C48 | 1.396706 |
| C48 | C49 | 1.390280 |
| C48 | H88 | 1.090054 |
| C49 | C50 | 1.402951 |
| C49 | H89 | 1.092121 |
| C50 | C51 | 1.389577 |
| C50 | H90 | 1.092115 |
| C51 | C52 | 1.397227 |
| C51 | H91 | 1.092349 |
| C52 | C53 | 1.444406 |
| C53 | C58 | 1.416719 |
| C53 | C54 | 1.396612 |
| C54 | C55 | 1.390600 |
| C54 | H92 | 1.092508 |
| C55 | C56 | 1.403135 |
| C55 | H93 | 1.092166 |
| C56 | C57 | 1.392306 |
| C56 | H94 | 1.092605 |
| C57 | C58 | 1.396007 |
| C57 | H95 | 1.090477 |
| C59 | C60 | 1.383909 |
| C59 | H96 | 1.091055 |
| C60 | H97 | 1.091686 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.79564 | 9.68560 | 1.88997 |
| y | -0.19004 | 0.22570 | 0.03566 |
| z | 0.28977 | -0.31299 | -0.02322 |
| μ [Debye] | 4.80513 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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