GENERAL INFO
| Title: | /workflow/mol_1 Freq |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/7 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Garcia, Sergio |
| Formula: | C55H40N2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.533024 |
| C1 | H58 | 1.101026 |
| C1 | H59 | 1.101026 |
| C1 | H60 | 1.099646 |
| C2 | C3 | 1.533118 |
| C2 | C4 | 1.521090 |
| C2 | C57 | 1.521089 |
| C3 | H62 | 1.101032 |
| C3 | H61 | 1.101031 |
| C3 | H63 | 1.099651 |
| C4 | C30 | 1.410189 |
| C4 | C5 | 1.381813 |
| C5 | C6 | 1.410546 |
| C5 | H64 | 1.092646 |
| C6 | C7 | 1.458179 |
| C6 | C28 | 1.408813 |
| C7 | C8 | 1.348864 |
| C7 | H65 | 1.094980 |
| C8 | C9 | 1.458807 |
| C8 | H66 | 1.094800 |
| C9 | C10 | 1.407251 |
| C9 | C27 | 1.405325 |
| C10 | C11 | 1.386257 |
| C10 | H67 | 1.091708 |
| C11 | C12 | 1.401070 |
| C11 | H68 | 1.091747 |
| C12 | N13 | 1.407862 |
| C12 | C26 | 1.397358 |
| N13 | C14 | 1.390555 |
| N13 | C25 | 1.390494 |
| C14 | C19 | 1.416744 |
| C14 | C15 | 1.396510 |
| C15 | C16 | 1.391178 |
| C15 | H69 | 1.091064 |
| C16 | C17 | 1.403792 |
| C16 | H70 | 1.092597 |
| C17 | C18 | 1.390009 |
| C17 | H71 | 1.092067 |
| C18 | C19 | 1.398032 |
| C18 | H72 | 1.092559 |
| C19 | C20 | 1.445490 |
| C20 | C25 | 1.416755 |
| C20 | C21 | 1.398028 |
| C21 | C22 | 1.390032 |
| C21 | H73 | 1.092560 |
| C22 | C23 | 1.403791 |
| C22 | H74 | 1.092064 |
| C23 | C24 | 1.391211 |
| C23 | H75 | 1.092594 |
| C24 | C25 | 1.396531 |
| C24 | H76 | 1.091090 |
| C26 | C27 | 1.389134 |
| C26 | H77 | 1.091643 |
| C27 | H78 | 1.093193 |
| C28 | C29 | 1.390429 |
| C28 | H79 | 1.093221 |
| C29 | C30 | 1.394740 |
| C29 | H80 | 1.092495 |
| C30 | C31 | 1.458098 |
| C31 | C57 | 1.410187 |
| C31 | C32 | 1.394741 |
| C32 | C33 | 1.390431 |
| C32 | H81 | 1.092497 |
| C33 | C34 | 1.408809 |
| C33 | H82 | 1.093220 |
| C34 | C35 | 1.458186 |
| C34 | C56 | 1.410547 |
| C35 | C36 | 1.348866 |
| C35 | H83 | 1.094982 |
| C36 | C37 | 1.458809 |
| C36 | H84 | 1.094801 |
| C37 | C55 | 1.407253 |
| C37 | C38 | 1.405329 |
| C38 | C39 | 1.389136 |
| C38 | H85 | 1.093191 |
| C39 | C40 | 1.397349 |
| C39 | H86 | 1.091647 |
| C40 | N41 | 1.407877 |
| C40 | C54 | 1.401063 |
| N41 | C42 | 1.390536 |
| N41 | C53 | 1.390476 |
| C42 | C47 | 1.416746 |
| C42 | C43 | 1.396507 |
| C43 | C44 | 1.391177 |
| C43 | H87 | 1.091068 |
| C44 | C45 | 1.403794 |
| C44 | H88 | 1.092596 |
| C45 | C46 | 1.390011 |
| C45 | H89 | 1.092067 |
| C46 | C47 | 1.398035 |
| C46 | H90 | 1.092558 |
| C47 | C48 | 1.445498 |
| C48 | C53 | 1.416758 |
| C48 | C49 | 1.398028 |
| C49 | C50 | 1.390034 |
| C49 | H91 | 1.092561 |
| C50 | C51 | 1.403793 |
| C50 | H92 | 1.092064 |
| C51 | C52 | 1.391212 |
| C51 | H93 | 1.092593 |
| C52 | C53 | 1.396524 |
| C52 | H94 | 1.091093 |
| C54 | C55 | 1.386262 |
| C54 | H95 | 1.091750 |
| C55 | H96 | 1.091710 |
| C56 | C57 | 1.381813 |
| C56 | H97 | 1.092646 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00044 | -0.00148 | -0.00104 |
| y | 3.26081 | -3.40436 | -0.14355 |
| z | -1.59993 | 1.67653 | 0.07660 |
| μ [Debye] | 0.41358 |
Frontier orbitals
All
Homo/Lumo range:
Report data
This HTML file
