TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 2.448 eV |
| ▸ | S2 | — | 0.173 | 3.578 eV |
| ▸ | S3 | — | 0.384 | 4.445 eV |
| ▸ | S4 | — | 0.485 | 4.565 eV |
| ▸ | S5 | — | 0.483 | 4.638 eV |
| ▸ | S6 | — | 0.181 | 4.829 eV |
| ▸ | S7 | — | 0.026 | 4.863 eV |
| ▸ | S8 | — | 0.408 | 4.892 eV |
| ▸ | S9 | — | 0.017 | 5.017 eV |
| ▸ | S10 | — | 0.064 | 5.104 eV |
| ▸ | S11 | — | 0.000 | 5.332 eV |
| ▸ | S12 | — | 0.003 | 5.337 eV |
| ▸ | S13 | — | 0.010 | 5.523 eV |
| ▸ | S14 | — | 0.019 | 5.583 eV |
| ▸ | S15 | — | 0.168 | 5.709 eV |
| ▸ | S16 | — | 0.048 | 5.733 eV |
| ▸ | S17 | — | 0.091 | 5.837 eV |
| ▸ | S18 | — | 0.103 | 5.962 eV |
| ▸ | S19 | — | 0.002 | 5.989 eV |
| ▸ | S20 | — | 0.011 | 6.092 eV |
| ▸ | S21 | — | 0.032 | 6.195 eV |
| ▸ | S22 | — | 0.024 | 6.318 eV |
| ▸ | S23 | — | 0.023 | 6.323 eV |
| ▸ | S24 | — | 0.008 | 6.360 eV |
| ▸ | S25 | — | 0.003 | 6.375 eV |
| ▸ | S26 | — | 0.126 | 6.404 eV |
| ▸ | S27 | — | 0.029 | 6.468 eV |
| ▸ | S28 | — | 0.114 | 6.540 eV |
| ▸ | S29 | — | 0.166 | 6.672 eV |
| ▸ | S30 | — | 0.126 | 6.716 eV |
| ▸ | S31 | — | 0.016 | 6.796 eV |
| ▸ | S32 | — | 0.026 | 6.815 eV |
| ▸ | S33 | — | 0.236 | 6.837 eV |
| ▸ | S34 | — | 0.202 | 6.895 eV |
| ▸ | S35 | — | 0.004 | 6.912 eV |
| ▸ | S36 | — | 0.046 | 6.953 eV |
| ▸ | S37 | — | 0.156 | 6.989 eV |
| ▸ | S38 | — | 0.014 | 7.064 eV |
| ▸ | S39 | — | 0.171 | 7.162 eV |
| ▸ | S40 | — | 0.093 | 7.221 eV |
| ▸ | S41 | — | 0.107 | 7.302 eV |
| ▸ | S42 | — | 0.005 | 7.337 eV |
| ▸ | S43 | — | 0.056 | 7.375 eV |
| ▸ | S44 | — | 0.073 | 7.447 eV |
| ▸ | S45 | — | 0.067 | 7.476 eV |
| ▸ | S46 | — | 0.023 | 7.506 eV |
| ▸ | S47 | — | 0.023 | 7.541 eV |
| ▸ | S48 | — | 0.298 | 7.640 eV |
| ▸ | S49 | — | 0.037 | 7.677 eV |
| ▸ | S50 | — | 0.015 | 7.745 eV |
| ▸ | S51 | — | 0.245 | 7.786 eV |
| ▸ | S52 | — | 0.050 | 7.797 eV |
| ▸ | S53 | — | 0.067 | 7.845 eV |
| ▸ | S54 | — | 0.006 | 7.865 eV |
| ▸ | S55 | — | 0.032 | 7.875 eV |
| ▸ | S56 | — | 0.072 | 7.884 eV |
| ▸ | S57 | — | 0.207 | 7.903 eV |
| ▸ | S58 | — | 0.055 | 7.930 eV |
| ▸ | S59 | — | 0.135 | 7.962 eV |
| ▸ | S60 | — | 0.038 | 7.971 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23933.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:40:40
Added 2026-09-10 19:37:34
Legacy ID None
System
Full Name 2-(3-Pyridin-2-ylazulen-1-yl)pyridine
Short Name 2-(3-pyridin-2-ylazulen-1-yl)pyridine
PubChem CID 16105957
Formula C20H14N2
Mass 282.3 u
Point Group C1
Orientation xy
Aliases 2,2'-(Azulene-1,3-diyl)dipyridine
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1197 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix