TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.370 eV |
| ▸ | S2 | A" | 0.000 | 3.579 eV |
| ▸ | S3 | A' | 0.140 | 3.624 eV |
| ▸ | S4 | A" | 0.002 | 3.662 eV |
| ▸ | S5 | A' | 0.062 | 3.912 eV |
| ▸ | S6 | A' | 0.032 | 4.112 eV |
| ▸ | S7 | A' | 0.365 | 4.293 eV |
| ▸ | S8 | A' | 0.044 | 4.443 eV |
| ▸ | S9 | A' | 0.153 | 4.530 eV |
| ▸ | S10 | A' | 0.068 | 4.632 eV |
| ▸ | S11 | A" | 0.000 | 4.646 eV |
| ▸ | S12 | A' | 0.477 | 4.893 eV |
| ▸ | S13 | A' | 0.290 | 5.041 eV |
| ▸ | S14 | A" | 0.000 | 5.057 eV |
| ▸ | S15 | A' | 0.050 | 5.114 eV |
| ▸ | S16 | A' | 0.979 | 5.277 eV |
| ▸ | S17 | A" | 0.000 | 5.279 eV |
| ▸ | S18 | A' | 0.525 | 5.464 eV |
| ▸ | S19 | A" | 0.000 | 5.593 eV |
| ▸ | S20 | A' | 0.080 | 5.606 eV |
| ▸ | S21 | A' | 0.325 | 5.710 eV |
| ▸ | S22 | A" | 0.000 | 5.787 eV |
| ▸ | S23 | A' | 0.168 | 5.810 eV |
| ▸ | S24 | A' | 0.084 | 5.886 eV |
| ▸ | S25 | A" | 0.000 | 5.932 eV |
| ▸ | S26 | A' | 0.016 | 6.005 eV |
| ▸ | S27 | A' | 0.047 | 6.037 eV |
| ▸ | S28 | A' | 0.117 | 6.094 eV |
| ▸ | S29 | A" | 0.000 | 6.130 eV |
| ▸ | S30 | A' | 0.033 | 6.179 eV |
| ▸ | S31 | A' | 0.293 | 6.237 eV |
| ▸ | S32 | A' | 0.036 | 6.274 eV |
| ▸ | S33 | A" | 0.000 | 6.289 eV |
| ▸ | S34 | A' | 0.093 | 6.310 eV |
| ▸ | S35 | A" | 0.000 | 6.358 eV |
| ▸ | S36 | A' | 0.070 | 6.382 eV |
| ▸ | S37 | A" | 0.001 | 6.413 eV |
| ▸ | S38 | A' | 0.051 | 6.446 eV |
| ▸ | S39 | A" | 0.001 | 6.457 eV |
| ▸ | S40 | A" | 0.001 | 6.487 eV |
| ▸ | S41 | A' | 0.069 | 6.508 eV |
| ▸ | S42 | A" | 0.000 | 6.518 eV |
| ▸ | S43 | A' | 0.031 | 6.542 eV |
| ▸ | S44 | A' | 0.020 | 6.575 eV |
| ▸ | S45 | A" | 0.000 | 6.575 eV |
| ▸ | S46 | A' | 0.166 | 6.611 eV |
| ▸ | S47 | A" | 0.001 | 6.648 eV |
| ▸ | S48 | A' | 0.149 | 6.700 eV |
| ▸ | S49 | A" | 0.000 | 6.703 eV |
| ▸ | S50 | A" | 0.001 | 6.715 eV |
| ▸ | S51 | A' | 0.332 | 6.721 eV |
| ▸ | S52 | A' | 0.008 | 6.761 eV |
| ▸ | S53 | A' | 0.164 | 6.790 eV |
| ▸ | S54 | A" | 0.001 | 6.885 eV |
| ▸ | S55 | A' | 0.171 | 6.937 eV |
| ▸ | S56 | A' | 0.039 | 6.983 eV |
| ▸ | S57 | A" | 0.000 | 7.012 eV |
| ▸ | S58 | A" | 0.000 | 7.028 eV |
| ▸ | S59 | A' | 0.099 | 7.040 eV |
| ▸ | S60 | A" | 0.002 | 7.113 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50621.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:01:53
Added 2026-09-14 08:34:58
Legacy ID None
System
Full Name (1,2)Benzisothiazolo[2,3,4-lma]benzo[h]quinoxalino[2,3-c]carbazole-11,16-dione 9,9-dioxide
Short Name Vat Yellow 27
PubChem CID 80400
Formula C26H11N3O4S
Mass 461.5 u
Point Group Cs
Orientation xy
Aliases
(1,2)Benzisothiazolo(2,3,4-lma)benzo(h)quinoxalino(2,3-c)carbazole-11,16-dione 9,9-dioxide
(1,2)Benzisothiazolo(2,3,4-lma)benzo(h)quinoxalino(2,3-c)carbazole-11,16-dione, 9,9-dioxide
(1,2)Benzisothiazolo[2,3,4-lma]benzo[h]quinoxalino[2,3-c]carbazole-11,16-dione, 9,9-dioxide
9H-9lambda~6~-Thia-5,9a,16-triazanaphtho[2',3':4,5]pentaleno[2,1,6-def]tetraphene-9,9,10,15-tetrone
C.I. Vat Yellow 27
Indanthren Yellow 6GD
Vat Yellow ZKh
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 |
|---|---|---|---|---|---|---|---|
| 1989 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix