TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 2.504 eV |
| ▸ | S2 | — | 0.388 | 3.596 eV |
| ▸ | S3 | — | 0.174 | 4.199 eV |
| ▸ | S4 | — | 0.005 | 4.473 eV |
| ▸ | S5 | — | 0.301 | 4.628 eV |
| ▸ | S6 | — | 0.128 | 4.698 eV |
| ▸ | S7 | — | 0.120 | 5.048 eV |
| ▸ | S8 | — | 0.718 | 5.100 eV |
| ▸ | S9 | — | 0.069 | 5.138 eV |
| ▸ | S10 | — | 0.010 | 5.263 eV |
| ▸ | S11 | — | 0.191 | 5.405 eV |
| ▸ | S12 | — | 0.008 | 5.476 eV |
| ▸ | S13 | — | 0.093 | 5.668 eV |
| ▸ | S14 | — | 0.019 | 5.906 eV |
| ▸ | S15 | — | 0.070 | 6.044 eV |
| ▸ | S16 | — | 0.024 | 6.136 eV |
| ▸ | S17 | — | 0.013 | 6.248 eV |
| ▸ | S18 | — | 0.792 | 6.325 eV |
| ▸ | S19 | — | 0.005 | 6.369 eV |
| ▸ | S20 | — | 0.097 | 6.397 eV |
| ▸ | S21 | — | 0.240 | 6.500 eV |
| ▸ | S22 | — | 0.364 | 6.693 eV |
| ▸ | S23 | — | 0.013 | 6.750 eV |
| ▸ | S24 | — | 0.009 | 6.769 eV |
| ▸ | S25 | — | 0.010 | 6.794 eV |
| ▸ | S26 | — | 0.049 | 6.814 eV |
| ▸ | S27 | — | 0.078 | 6.844 eV |
| ▸ | S28 | — | 0.388 | 6.859 eV |
| ▸ | S29 | — | 0.022 | 6.926 eV |
| ▸ | S30 | — | 0.525 | 7.038 eV |
| ▸ | S31 | — | 0.047 | 7.068 eV |
| ▸ | S32 | — | 0.295 | 7.170 eV |
| ▸ | S33 | — | 0.026 | 7.265 eV |
| ▸ | S34 | — | 0.006 | 7.296 eV |
| ▸ | S35 | — | 0.060 | 7.315 eV |
| ▸ | S36 | — | 0.115 | 7.341 eV |
| ▸ | S37 | — | 0.012 | 7.358 eV |
| ▸ | S38 | — | 0.091 | 7.363 eV |
| ▸ | S39 | — | 0.023 | 7.429 eV |
| ▸ | S40 | — | 0.018 | 7.498 eV |
| ▸ | S41 | — | 0.003 | 7.538 eV |
| ▸ | S42 | — | 0.023 | 7.542 eV |
| ▸ | S43 | — | 0.157 | 7.556 eV |
| ▸ | S44 | — | 0.001 | 7.653 eV |
| ▸ | S45 | — | 0.003 | 7.700 eV |
| ▸ | S46 | — | 0.003 | 7.750 eV |
| ▸ | S47 | — | 0.023 | 7.779 eV |
| ▸ | S48 | — | 0.004 | 7.815 eV |
| ▸ | S49 | — | 0.021 | 7.847 eV |
| ▸ | S50 | — | 0.002 | 7.904 eV |
| ▸ | S51 | — | 0.005 | 7.956 eV |
| ▸ | S52 | — | 0.002 | 7.985 eV |
| ▸ | S53 | — | 0.001 | 8.019 eV |
| ▸ | S54 | — | 0.001 | 8.040 eV |
| ▸ | S55 | — | 0.001 | 8.048 eV |
| ▸ | S56 | — | 0.006 | 8.085 eV |
| ▸ | S57 | — | 0.019 | 8.151 eV |
| ▸ | S58 | — | 0.001 | 8.165 eV |
| ▸ | S59 | — | 0.007 | 8.169 eV |
| ▸ | S60 | — | 0.018 | 8.209 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21390.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:07:31
Added 2026-09-10 19:20:21
Legacy ID None
System
Full Name 2-Azulen-1-ylquinoline
Short Name 1-(2-quinolyl)azulene
PubChem CID 10658682
Formula C19H13N
Mass 255.3 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1111 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix