TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.034 | 4.209 eV |
| ▸ | S2 | A' | 0.561 | 4.321 eV |
| ▸ | S3 | A' | 0.265 | 4.976 eV |
| ▸ | S4 | A" | 0.000 | 5.059 eV |
| ▸ | S5 | A' | 0.283 | 5.172 eV |
| ▸ | S6 | A' | 0.637 | 5.341 eV |
| ▸ | S7 | A' | 0.149 | 5.624 eV |
| ▸ | S8 | A' | 0.073 | 5.762 eV |
| ▸ | S9 | A" | 0.000 | 5.931 eV |
| ▸ | S10 | A' | 0.091 | 5.958 eV |
| ▸ | S11 | A' | 0.013 | 6.014 eV |
| ▸ | S12 | A' | 0.225 | 6.081 eV |
| ▸ | S13 | A' | 0.046 | 6.118 eV |
| ▸ | S14 | A' | 0.144 | 6.221 eV |
| ▸ | S15 | A" | 0.000 | 6.315 eV |
| ▸ | S16 | A" | 0.000 | 6.403 eV |
| ▸ | S17 | A' | 0.125 | 6.482 eV |
| ▸ | S18 | A' | 0.193 | 6.589 eV |
| ▸ | S19 | A' | 0.389 | 6.603 eV |
| ▸ | S20 | A' | 0.438 | 6.681 eV |
| ▸ | S21 | A' | 0.189 | 6.713 eV |
| ▸ | S22 | A" | 0.001 | 6.764 eV |
| ▸ | S23 | A' | 0.020 | 6.897 eV |
| ▸ | S24 | A' | 0.230 | 6.923 eV |
| ▸ | S25 | A" | 0.000 | 6.963 eV |
| ▸ | S26 | A' | 0.003 | 7.061 eV |
| ▸ | S27 | A" | 0.000 | 7.117 eV |
| ▸ | S28 | A" | 0.003 | 7.161 eV |
| ▸ | S29 | A' | 0.054 | 7.232 eV |
| ▸ | S30 | A" | 0.000 | 7.266 eV |
| ▸ | S31 | A" | 0.001 | 7.356 eV |
| ▸ | S32 | A' | 0.117 | 7.360 eV |
| ▸ | S33 | A" | 0.000 | 7.379 eV |
| ▸ | S34 | A' | 0.093 | 7.426 eV |
| ▸ | S35 | A" | 0.001 | 7.439 eV |
| ▸ | S36 | A" | 0.001 | 7.496 eV |
| ▸ | S37 | A' | 0.267 | 7.522 eV |
| ▸ | S38 | A" | 0.002 | 7.545 eV |
| ▸ | S39 | A" | 0.001 | 7.554 eV |
| ▸ | S40 | A' | 0.021 | 7.605 eV |
| ▸ | S41 | A" | 0.003 | 7.612 eV |
| ▸ | S42 | A' | 0.078 | 7.657 eV |
| ▸ | S43 | A" | 0.001 | 7.673 eV |
| ▸ | S44 | A" | 0.000 | 7.712 eV |
| ▸ | S45 | A" | 0.000 | 7.744 eV |
| ▸ | S46 | A" | 0.001 | 7.792 eV |
| ▸ | S47 | A' | 0.044 | 7.794 eV |
| ▸ | S48 | A" | 0.001 | 7.812 eV |
| ▸ | S49 | A" | 0.000 | 7.818 eV |
| ▸ | S50 | A' | 0.173 | 7.828 eV |
| ▸ | S51 | A" | 0.005 | 7.852 eV |
| ▸ | S52 | A' | 0.052 | 7.886 eV |
| ▸ | S53 | A" | 0.001 | 7.903 eV |
| ▸ | S54 | A' | 0.015 | 7.926 eV |
| ▸ | S55 | A" | 0.001 | 7.955 eV |
| ▸ | S56 | A" | 0.002 | 7.988 eV |
| ▸ | S57 | A' | 0.050 | 8.024 eV |
| ▸ | S58 | A" | 0.006 | 8.058 eV |
| ▸ | S59 | A" | 0.002 | 8.095 eV |
| ▸ | S60 | A" | 0.008 | 8.100 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27020.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:17:20
Added 2026-09-10 20:31:08
Legacy ID None
System
Full Name 5H,6H,12H,13H-Indeno[2,3-a]pyrrolo[3,4-c]carbazole-7(7H)one
Short Name CID11809063
PubChem CID 11809063
Formula C21H14N2O
Mass 310.4 u
Point Group Cs
Orientation xy
Aliases
3,13-Diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-12-one
3,13-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-12-one
5,6,12,13-tetrahydro-7h-indeno[2,1-a]pyrrolo[3,4-c]carbazol-7-one
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 |
|---|---|---|---|---|---|---|---|
| 1470 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix