TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.094 | 2.754 eV |
| ▸ | S2 | — | 0.006 | 2.955 eV |
| ▸ | S3 | — | 0.068 | 3.039 eV |
| ▸ | S4 | — | 0.199 | 3.105 eV |
| ▸ | S5 | — | 0.217 | 3.385 eV |
| ▸ | S6 | — | 0.048 | 3.540 eV |
| ▸ | S7 | — | 0.025 | 3.656 eV |
| ▸ | S8 | — | 0.011 | 3.747 eV |
| ▸ | S9 | — | 0.222 | 3.795 eV |
| ▸ | S10 | — | 0.189 | 3.870 eV |
| ▸ | S11 | — | 0.002 | 4.371 eV |
| ▸ | S12 | — | 0.002 | 4.459 eV |
| ▸ | S13 | — | 0.062 | 4.464 eV |
| ▸ | S14 | — | 0.016 | 4.585 eV |
| ▸ | S15 | — | 0.013 | 4.692 eV |
| ▸ | S16 | — | 0.162 | 4.737 eV |
| ▸ | S17 | — | 0.029 | 4.806 eV |
| ▸ | S18 | — | 0.057 | 4.836 eV |
| ▸ | S19 | — | 0.089 | 4.858 eV |
| ▸ | S20 | — | 0.226 | 4.912 eV |
| ▸ | S21 | — | 0.742 | 4.988 eV |
| ▸ | S22 | — | 0.197 | 5.036 eV |
| ▸ | S23 | — | 0.037 | 5.097 eV |
| ▸ | S24 | — | 0.118 | 5.116 eV |
| ▸ | S25 | — | 0.148 | 5.182 eV |
| ▸ | S26 | — | 0.037 | 5.254 eV |
| ▸ | S27 | — | 0.105 | 5.283 eV |
| ▸ | S28 | — | 0.015 | 5.318 eV |
| ▸ | S29 | — | 0.057 | 5.368 eV |
| ▸ | S30 | — | 0.147 | 5.422 eV |
| ▸ | S31 | — | 0.268 | 5.454 eV |
| ▸ | S32 | — | 0.023 | 5.529 eV |
| ▸ | S33 | — | 0.143 | 5.550 eV |
| ▸ | S34 | — | 0.014 | 5.597 eV |
| ▸ | S35 | — | 0.134 | 5.626 eV |
| ▸ | S36 | — | 0.012 | 5.660 eV |
| ▸ | S37 | — | 0.007 | 5.701 eV |
| ▸ | S38 | — | 0.010 | 5.712 eV |
| ▸ | S39 | — | 0.008 | 5.728 eV |
| ▸ | S40 | — | 0.020 | 5.753 eV |
| ▸ | S41 | — | 0.005 | 5.861 eV |
| ▸ | S42 | — | 0.019 | 5.902 eV |
| ▸ | S43 | — | 0.002 | 5.905 eV |
| ▸ | S44 | — | 0.003 | 5.942 eV |
| ▸ | S45 | — | 0.002 | 5.976 eV |
| ▸ | S46 | — | 0.001 | 5.988 eV |
| ▸ | S47 | — | 0.015 | 6.004 eV |
| ▸ | S48 | — | 0.004 | 6.050 eV |
| ▸ | S49 | — | 0.010 | 6.085 eV |
| ▸ | S50 | — | 0.044 | 6.093 eV |
| ▸ | S51 | — | 0.033 | 6.131 eV |
| ▸ | S52 | — | 0.079 | 6.153 eV |
| ▸ | S53 | — | 0.013 | 6.207 eV |
| ▸ | S54 | — | 0.032 | 6.234 eV |
| ▸ | S55 | — | 0.011 | 6.315 eV |
| ▸ | S56 | — | 0.003 | 6.331 eV |
| ▸ | S57 | — | 0.020 | 6.343 eV |
| ▸ | S58 | — | 0.018 | 6.376 eV |
| ▸ | S59 | — | 0.012 | 6.386 eV |
| ▸ | S60 | — | 0.062 | 6.403 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50588.59
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:22:57
Added 2026-09-15 08:41:49
Legacy ID None
System
Full Name (2Z)-2-(3-oxo-1H-indol-2-ylidene)-1-[(E)-[(2Z)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indol-1-yl]diazenyl]indol-3-one
Short Name azoindigo
PubChem CID 129639322
Formula C32H18N6O4
Mass 550.5 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 |
|---|---|---|---|---|---|---|---|
| 2183 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix