TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.050 | 3.727 eV |
| ▸ | S2 | A' | 0.034 | 3.879 eV |
| ▸ | S3 | A" | 0.000 | 4.337 eV |
| ▸ | S4 | A' | 0.193 | 4.531 eV |
| ▸ | S5 | A' | 1.189 | 4.669 eV |
| ▸ | S6 | A" | 0.000 | 4.936 eV |
| ▸ | S7 | A' | 0.249 | 5.023 eV |
| ▸ | S8 | A' | 0.199 | 5.068 eV |
| ▸ | S9 | A" | 0.000 | 5.333 eV |
| ▸ | S10 | A' | 0.023 | 5.485 eV |
| ▸ | S11 | A' | 0.433 | 5.527 eV |
| ▸ | S12 | A' | 0.022 | 5.543 eV |
| ▸ | S13 | A" | 0.000 | 5.807 eV |
| ▸ | S14 | A' | 0.010 | 5.898 eV |
| ▸ | S15 | A' | 0.329 | 5.964 eV |
| ▸ | S16 | A' | 0.232 | 6.144 eV |
| ▸ | S17 | A' | 0.005 | 6.282 eV |
| ▸ | S18 | A" | 0.000 | 6.291 eV |
| ▸ | S19 | A' | 0.994 | 6.342 eV |
| ▸ | S20 | A' | 0.099 | 6.427 eV |
| ▸ | S21 | A' | 0.202 | 6.461 eV |
| ▸ | S22 | A" | 0.000 | 6.521 eV |
| ▸ | S23 | A' | 0.200 | 6.627 eV |
| ▸ | S24 | A' | 0.016 | 6.658 eV |
| ▸ | S25 | A' | 0.019 | 6.763 eV |
| ▸ | S26 | A' | 0.004 | 6.838 eV |
| ▸ | S27 | A" | 0.000 | 6.909 eV |
| ▸ | S28 | A" | 0.001 | 6.943 eV |
| ▸ | S29 | A" | 0.000 | 7.028 eV |
| ▸ | S30 | A' | 0.011 | 7.047 eV |
| ▸ | S31 | A" | 0.003 | 7.140 eV |
| ▸ | S32 | A" | 0.000 | 7.144 eV |
| ▸ | S33 | A' | 0.354 | 7.226 eV |
| ▸ | S34 | A" | 0.000 | 7.266 eV |
| ▸ | S35 | A' | 0.084 | 7.295 eV |
| ▸ | S36 | A' | 0.007 | 7.344 eV |
| ▸ | S37 | A' | 0.318 | 7.372 eV |
| ▸ | S38 | A" | 0.000 | 7.403 eV |
| ▸ | S39 | A" | 0.001 | 7.431 eV |
| ▸ | S40 | A" | 0.000 | 7.433 eV |
| ▸ | S41 | A' | 0.011 | 7.469 eV |
| ▸ | S42 | A' | 0.062 | 7.528 eV |
| ▸ | S43 | A" | 0.001 | 7.555 eV |
| ▸ | S44 | A" | 0.003 | 7.608 eV |
| ▸ | S45 | A' | 0.121 | 7.619 eV |
| ▸ | S46 | A" | 0.002 | 7.619 eV |
| ▸ | S47 | A" | 0.001 | 7.675 eV |
| ▸ | S48 | A" | 0.001 | 7.712 eV |
| ▸ | S49 | A" | 0.000 | 7.726 eV |
| ▸ | S50 | A' | 0.100 | 7.733 eV |
| ▸ | S51 | A" | 0.000 | 7.766 eV |
| ▸ | S52 | A" | 0.000 | 7.802 eV |
| ▸ | S53 | A' | 0.106 | 7.885 eV |
| ▸ | S54 | A" | 0.005 | 7.918 eV |
| ▸ | S55 | A' | 0.121 | 7.965 eV |
| ▸ | S56 | A' | 0.010 | 7.986 eV |
| ▸ | S57 | A" | 0.000 | 7.986 eV |
| ▸ | S58 | A" | 0.001 | 8.018 eV |
| ▸ | S59 | A" | 0.001 | 8.026 eV |
| ▸ | S60 | A" | 0.000 | 8.064 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30542.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:40:15
Added 2026-09-10 20:49:47
Legacy ID None
System
Full Name 6-Methyl-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
Short Name CID5330801
PubChem CID 5330801
Formula C21H13N3O2
Mass 339.4 u
Point Group Cs
Orientation yx
Aliases Indolocarbazole deriv. 4(j)
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 |
|---|---|---|---|---|---|---|---|
| 1539 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix