TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.017 | 2.404 eV |
| ▸ | S2 | A' | 0.028 | 3.828 eV |
| ▸ | S3 | A' | 0.131 | 5.000 eV |
| ▸ | S4 | A" | 0.000 | 5.045 eV |
| ▸ | S5 | A" | 0.000 | 5.224 eV |
| ▸ | S6 | A' | 0.693 | 5.378 eV |
| ▸ | S7 | A' | 0.004 | 5.459 eV |
| ▸ | S8 | A" | 0.000 | 5.537 eV |
| ▸ | S9 | A' | 1.060 | 5.582 eV |
| ▸ | S10 | A" | 0.002 | 5.900 eV |
| ▸ | S11 | A" | 0.000 | 6.037 eV |
| ▸ | S12 | A" | 0.000 | 6.171 eV |
| ▸ | S13 | A' | 0.042 | 6.227 eV |
| ▸ | S14 | A' | 0.303 | 6.390 eV |
| ▸ | S15 | A" | 0.000 | 6.400 eV |
| ▸ | S16 | A" | 0.001 | 6.458 eV |
| ▸ | S17 | A' | 0.026 | 6.459 eV |
| ▸ | S18 | A' | 0.096 | 6.597 eV |
| ▸ | S19 | A" | 0.001 | 6.622 eV |
| ▸ | S20 | A' | 0.050 | 6.828 eV |
| ▸ | S21 | A" | 0.000 | 6.834 eV |
| ▸ | S22 | A" | 0.002 | 6.909 eV |
| ▸ | S23 | A" | 0.003 | 7.022 eV |
| ▸ | S24 | A" | 0.000 | 7.046 eV |
| ▸ | S25 | A' | 0.993 | 7.120 eV |
| ▸ | S26 | A' | 0.377 | 7.277 eV |
| ▸ | S27 | A" | 0.000 | 7.280 eV |
| ▸ | S28 | A" | 0.000 | 7.361 eV |
| ▸ | S29 | A' | 0.120 | 7.530 eV |
| ▸ | S30 | A" | 0.002 | 7.555 eV |
| ▸ | S31 | A" | 0.233 | 7.606 eV |
| ▸ | S32 | A" | 0.375 | 7.637 eV |
| ▸ | S33 | A" | 0.009 | 7.705 eV |
| ▸ | S34 | A' | 0.529 | 7.763 eV |
| ▸ | S35 | A" | 0.000 | 7.816 eV |
| ▸ | S36 | A' | 0.033 | 7.821 eV |
| ▸ | S37 | A" | 0.025 | 7.861 eV |
| ▸ | S38 | A" | 0.012 | 7.870 eV |
| ▸ | S39 | A' | 0.062 | 7.874 eV |
| ▸ | S40 | A' | 0.039 | 7.910 eV |
| ▸ | S41 | A" | 0.008 | 7.972 eV |
| ▸ | S42 | A' | 0.018 | 7.980 eV |
| ▸ | S43 | A" | 0.004 | 8.011 eV |
| ▸ | S44 | A" | 0.002 | 8.037 eV |
| ▸ | S45 | A' | 0.006 | 8.067 eV |
| ▸ | S46 | A" | 0.000 | 8.096 eV |
| ▸ | S47 | A' | 0.004 | 8.097 eV |
| ▸ | S48 | A" | 0.001 | 8.144 eV |
| ▸ | S49 | A" | 0.024 | 8.186 eV |
| ▸ | S50 | A' | 0.050 | 8.219 eV |
| ▸ | S51 | A" | 0.000 | 8.225 eV |
| ▸ | S52 | A" | 0.014 | 8.326 eV |
| ▸ | S53 | A' | 0.036 | 8.373 eV |
| ▸ | S54 | A" | 0.004 | 8.385 eV |
| ▸ | S55 | A' | 0.195 | 8.426 eV |
| ▸ | S56 | A' | 0.001 | 8.507 eV |
| ▸ | S57 | A" | 0.002 | 8.530 eV |
| ▸ | S58 | A" | 0.003 | 8.535 eV |
| ▸ | S59 | A' | 0.014 | 8.624 eV |
| ▸ | S60 | A" | 0.001 | 8.656 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29280.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:12:11
Added 2026-09-10 19:22:44
Legacy ID None
System
Full Name 1-Chloro-3-phenylazulene
Short Name 1-chloro-3-phenyl-azulene
PubChem CID 122206696
Formula C16H11Cl
Mass 238.7 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1122 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix