TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.062 | 3.748 eV |
| ▸ | S2 | A1 | 0.006 | 3.935 eV |
| ▸ | S3 | B1 | 0.000 | 4.321 eV |
| ▸ | S4 | A1 | 0.256 | 4.546 eV |
| ▸ | S5 | B2 | 0.999 | 4.705 eV |
| ▸ | S6 | A2 | 0.000 | 4.923 eV |
| ▸ | S7 | A1 | 0.257 | 4.938 eV |
| ▸ | S8 | B2 | 0.247 | 4.956 eV |
| ▸ | S9 | B2 | 0.332 | 5.407 eV |
| ▸ | S10 | A1 | 0.022 | 5.532 eV |
| ▸ | S11 | B2 | 0.000 | 5.703 eV |
| ▸ | S12 | B1 | 0.001 | 5.715 eV |
| ▸ | S13 | A1 | 0.017 | 5.787 eV |
| ▸ | S14 | B2 | 0.238 | 5.907 eV |
| ▸ | S15 | B2 | 0.466 | 6.085 eV |
| ▸ | S16 | B2 | 1.066 | 6.256 eV |
| ▸ | S17 | A2 | 0.000 | 6.283 eV |
| ▸ | S18 | A1 | 0.006 | 6.312 eV |
| ▸ | S19 | A1 | 0.000 | 6.323 eV |
| ▸ | S20 | A2 | 0.000 | 6.327 eV |
| ▸ | S21 | B1 | 0.001 | 6.350 eV |
| ▸ | S22 | A2 | 0.000 | 6.416 eV |
| ▸ | S23 | B2 | 0.046 | 6.478 eV |
| ▸ | S24 | A1 | 0.117 | 6.539 eV |
| ▸ | S25 | A1 | 0.004 | 6.666 eV |
| ▸ | S26 | A2 | 0.000 | 6.687 eV |
| ▸ | S27 | B2 | 0.033 | 6.773 eV |
| ▸ | S28 | A1 | 0.018 | 6.777 eV |
| ▸ | S29 | B2 | 0.000 | 6.815 eV |
| ▸ | S30 | B1 | 0.000 | 6.872 eV |
| ▸ | S31 | B1 | 0.001 | 6.961 eV |
| ▸ | S32 | A2 | 0.000 | 7.006 eV |
| ▸ | S33 | A1 | 0.663 | 7.156 eV |
| ▸ | S34 | B1 | 0.002 | 7.215 eV |
| ▸ | S35 | A1 | 0.051 | 7.218 eV |
| ▸ | S36 | B2 | 0.288 | 7.268 eV |
| ▸ | S37 | B2 | 0.038 | 7.306 eV |
| ▸ | S38 | A1 | 0.006 | 7.371 eV |
| ▸ | S39 | A2 | 0.000 | 7.456 eV |
| ▸ | S40 | B2 | 0.042 | 7.466 eV |
| ▸ | S41 | B1 | 0.000 | 7.517 eV |
| ▸ | S42 | B1 | 0.002 | 7.527 eV |
| ▸ | S43 | A1 | 0.235 | 7.543 eV |
| ▸ | S44 | A2 | 0.000 | 7.555 eV |
| ▸ | S45 | A2 | 0.000 | 7.592 eV |
| ▸ | S46 | A2 | 0.000 | 7.636 eV |
| ▸ | S47 | B2 | 0.015 | 7.665 eV |
| ▸ | S48 | B1 | 0.000 | 7.673 eV |
| ▸ | S49 | B1 | 0.001 | 7.725 eV |
| ▸ | S50 | B1 | 0.000 | 7.753 eV |
| ▸ | S51 | B2 | 0.144 | 7.764 eV |
| ▸ | S52 | A2 | 0.000 | 7.818 eV |
| ▸ | S53 | B1 | 0.002 | 7.835 eV |
| ▸ | S54 | B1 | 0.000 | 7.856 eV |
| ▸ | S55 | A2 | 0.000 | 7.863 eV |
| ▸ | S56 | A1 | 0.007 | 7.869 eV |
| ▸ | S57 | B1 | 0.005 | 7.980 eV |
| ▸ | S58 | A1 | 0.050 | 7.986 eV |
| ▸ | S59 | A2 | 0.000 | 8.014 eV |
| ▸ | S60 | B2 | 0.002 | 8.018 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -54487.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:10:28
Added 2026-09-14 08:20:47
Legacy ID None
System
Full Name 1,11-Dichloro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
Short Name Dichloroarcyriaflavin A
PubChem CID 5480817
Formula C20H9Cl2N3O2
Mass 394.2 u
Point Group C2v
Orientation yz
Aliases
1,11-dichloro-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione
5,21-dichloro-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, 1,11-dichloro-12,13-dihydro-
dichloro-arcyriaflavin A
Rebeccamycin aglycon
rebeccamycin aglycone
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 |
|---|---|---|---|---|---|---|---|
| 1959 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix