TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.046 | 3.763 eV |
| ▸ | S2 | A' | 0.030 | 3.900 eV |
| ▸ | S3 | A" | 0.000 | 4.337 eV |
| ▸ | S4 | A' | 0.203 | 4.575 eV |
| ▸ | S5 | A' | 1.106 | 4.692 eV |
| ▸ | S6 | A" | 0.000 | 4.935 eV |
| ▸ | S7 | A' | 0.222 | 5.060 eV |
| ▸ | S8 | A' | 0.152 | 5.125 eV |
| ▸ | S9 | A" | 0.000 | 5.381 eV |
| ▸ | S10 | A' | 0.103 | 5.505 eV |
| ▸ | S11 | A' | 0.157 | 5.551 eV |
| ▸ | S12 | A' | 0.309 | 5.584 eV |
| ▸ | S13 | A" | 0.000 | 5.867 eV |
| ▸ | S14 | A' | 0.078 | 5.924 eV |
| ▸ | S15 | A' | 0.206 | 5.970 eV |
| ▸ | S16 | A' | 0.138 | 6.171 eV |
| ▸ | S17 | A' | 0.006 | 6.291 eV |
| ▸ | S18 | A" | 0.000 | 6.354 eV |
| ▸ | S19 | A' | 0.841 | 6.383 eV |
| ▸ | S20 | A' | 0.012 | 6.474 eV |
| ▸ | S21 | A" | 0.000 | 6.491 eV |
| ▸ | S22 | A' | 0.442 | 6.504 eV |
| ▸ | S23 | A' | 0.227 | 6.693 eV |
| ▸ | S24 | A' | 0.028 | 6.741 eV |
| ▸ | S25 | A' | 0.019 | 6.832 eV |
| ▸ | S26 | A' | 0.009 | 6.894 eV |
| ▸ | S27 | A" | 0.000 | 6.925 eV |
| ▸ | S28 | A" | 0.000 | 6.994 eV |
| ▸ | S29 | A' | 0.013 | 7.081 eV |
| ▸ | S30 | A" | 0.000 | 7.107 eV |
| ▸ | S31 | A" | 0.003 | 7.180 eV |
| ▸ | S32 | A' | 0.217 | 7.189 eV |
| ▸ | S33 | A" | 0.002 | 7.291 eV |
| ▸ | S34 | A' | 0.010 | 7.308 eV |
| ▸ | S35 | A' | 0.119 | 7.324 eV |
| ▸ | S36 | A" | 0.000 | 7.407 eV |
| ▸ | S37 | A' | 0.319 | 7.438 eV |
| ▸ | S38 | A" | 0.000 | 7.461 eV |
| ▸ | S39 | A" | 0.001 | 7.476 eV |
| ▸ | S40 | A' | 0.006 | 7.538 eV |
| ▸ | S41 | A' | 0.084 | 7.564 eV |
| ▸ | S42 | A" | 0.002 | 7.587 eV |
| ▸ | S43 | A' | 0.138 | 7.646 eV |
| ▸ | S44 | A" | 0.002 | 7.665 eV |
| ▸ | S45 | A" | 0.002 | 7.687 eV |
| ▸ | S46 | A" | 0.001 | 7.723 eV |
| ▸ | S47 | A' | 0.115 | 7.755 eV |
| ▸ | S48 | A" | 0.000 | 7.756 eV |
| ▸ | S49 | A" | 0.000 | 7.787 eV |
| ▸ | S50 | A" | 0.000 | 7.856 eV |
| ▸ | S51 | A" | 0.000 | 7.862 eV |
| ▸ | S52 | A" | 0.000 | 7.911 eV |
| ▸ | S53 | A' | 0.114 | 7.966 eV |
| ▸ | S54 | A' | 0.044 | 7.997 eV |
| ▸ | S55 | A" | 0.003 | 8.026 eV |
| ▸ | S56 | A" | 0.000 | 8.057 eV |
| ▸ | S57 | A" | 0.001 | 8.084 eV |
| ▸ | S58 | A' | 0.020 | 8.089 eV |
| ▸ | S59 | A" | 0.004 | 8.092 eV |
| ▸ | S60 | A" | 0.001 | 8.129 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32173.91
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:08:00
Added 2026-09-10 20:49:26
Legacy ID None
System
Full Name 2-Fluoro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
Short Name CID5330799
PubChem CID 5330799
Formula C20H10FN3O2
Mass 343.3 u
Point Group Cs
Orientation xy
Aliases
6-fluoro-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
Indolocarbazole deriv. 4(g)
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1538 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix