TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.017 | 2.415 eV |
| ▸ | S2 | A' | 0.027 | 3.841 eV |
| ▸ | S3 | A" | 0.000 | 4.823 eV |
| ▸ | S4 | A' | 0.120 | 5.010 eV |
| ▸ | S5 | A' | 0.001 | 5.151 eV |
| ▸ | S6 | A' | 0.656 | 5.397 eV |
| ▸ | S7 | A" | 0.000 | 5.448 eV |
| ▸ | S8 | A' | 0.486 | 5.508 eV |
| ▸ | S9 | A' | 0.592 | 5.632 eV |
| ▸ | S10 | A" | 0.008 | 5.668 eV |
| ▸ | S11 | A" | 0.025 | 5.722 eV |
| ▸ | S12 | A" | 0.000 | 5.769 eV |
| ▸ | S13 | A" | 0.000 | 6.118 eV |
| ▸ | S14 | A" | 0.000 | 6.184 eV |
| ▸ | S15 | A" | 0.000 | 6.249 eV |
| ▸ | S16 | A' | 0.211 | 6.347 eV |
| ▸ | S17 | A' | 0.113 | 6.399 eV |
| ▸ | S18 | A" | 0.000 | 6.451 eV |
| ▸ | S19 | A" | 0.001 | 6.474 eV |
| ▸ | S20 | A" | 0.006 | 6.587 eV |
| ▸ | S21 | A' | 0.097 | 6.595 eV |
| ▸ | S22 | A" | 0.000 | 6.623 eV |
| ▸ | S23 | A' | 0.004 | 6.660 eV |
| ▸ | S24 | A' | 0.027 | 6.847 eV |
| ▸ | S25 | A" | 0.000 | 6.920 eV |
| ▸ | S26 | A" | 0.002 | 6.987 eV |
| ▸ | S27 | A" | 0.001 | 7.056 eV |
| ▸ | S28 | A" | 0.001 | 7.069 eV |
| ▸ | S29 | A' | 0.881 | 7.130 eV |
| ▸ | S30 | A' | 0.395 | 7.275 eV |
| ▸ | S31 | A" | 0.002 | 7.366 eV |
| ▸ | S32 | A" | 0.001 | 7.408 eV |
| ▸ | S33 | A' | 0.064 | 7.537 eV |
| ▸ | S34 | A" | 0.000 | 7.607 eV |
| ▸ | S35 | A" | 0.016 | 7.665 eV |
| ▸ | S36 | A" | 0.110 | 7.762 eV |
| ▸ | S37 | A" | 0.336 | 7.802 eV |
| ▸ | S38 | A' | 0.126 | 7.874 eV |
| ▸ | S39 | A' | 0.142 | 7.910 eV |
| ▸ | S40 | A" | 0.055 | 7.919 eV |
| ▸ | S41 | A' | 0.549 | 7.970 eV |
| ▸ | S42 | A" | 0.004 | 7.998 eV |
| ▸ | S43 | A" | 0.004 | 8.002 eV |
| ▸ | S44 | A" | 0.003 | 8.074 eV |
| ▸ | S45 | A" | 0.004 | 8.163 eV |
| ▸ | S46 | A' | 0.043 | 8.211 eV |
| ▸ | S47 | A" | 0.000 | 8.259 eV |
| ▸ | S48 | A" | 0.010 | 8.313 eV |
| ▸ | S49 | A" | 0.000 | 8.332 eV |
| ▸ | S50 | A' | 0.044 | 8.336 eV |
| ▸ | S51 | A' | 0.033 | 8.352 eV |
| ▸ | S52 | A" | 0.015 | 8.369 eV |
| ▸ | S53 | A' | 0.063 | 8.407 eV |
| ▸ | S54 | A" | 0.001 | 8.432 eV |
| ▸ | S55 | A" | 0.005 | 8.442 eV |
| ▸ | S56 | A' | 0.005 | 8.446 eV |
| ▸ | S57 | A' | 0.038 | 8.478 eV |
| ▸ | S58 | A" | 0.000 | 8.552 eV |
| ▸ | S59 | A" | 0.001 | 8.575 eV |
| ▸ | S60 | A' | 0.005 | 8.640 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29717.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:09:05
Added 2026-09-10 20:02:43
Legacy ID None
System
Full Name 4-(3-Chloroazulen-1-yl)pyridine
Short Name 4-(3-chloroazulen-1-yl)pyridine
PubChem CID 127025394
Formula C15H10ClN
Mass 239.7 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1339 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix