TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.055 | 3.655 eV |
| ▸ | S2 | A' | 0.018 | 3.849 eV |
| ▸ | S3 | A" | 0.000 | 4.327 eV |
| ▸ | S4 | A' | 0.294 | 4.459 eV |
| ▸ | S5 | A' | 1.238 | 4.587 eV |
| ▸ | S6 | A" | 0.000 | 4.926 eV |
| ▸ | S7 | A' | 0.213 | 4.980 eV |
| ▸ | S8 | A' | 0.129 | 5.009 eV |
| ▸ | S9 | A' | 0.053 | 5.435 eV |
| ▸ | S10 | A' | 0.204 | 5.472 eV |
| ▸ | S11 | A' | 0.303 | 5.539 eV |
| ▸ | S12 | A" | 0.004 | 5.693 eV |
| ▸ | S13 | A" | 0.001 | 5.723 eV |
| ▸ | S14 | A' | 0.154 | 5.794 eV |
| ▸ | S15 | A' | 0.083 | 5.843 eV |
| ▸ | S16 | A' | 0.401 | 6.090 eV |
| ▸ | S17 | A' | 0.002 | 6.166 eV |
| ▸ | S18 | A" | 0.001 | 6.186 eV |
| ▸ | S19 | A" | 0.000 | 6.259 eV |
| ▸ | S20 | A' | 0.724 | 6.282 eV |
| ▸ | S21 | A' | 0.395 | 6.347 eV |
| ▸ | S22 | A' | 0.003 | 6.370 eV |
| ▸ | S23 | A" | 0.000 | 6.432 eV |
| ▸ | S24 | A' | 0.059 | 6.514 eV |
| ▸ | S25 | A' | 0.206 | 6.583 eV |
| ▸ | S26 | A" | 0.007 | 6.619 eV |
| ▸ | S27 | A" | 0.000 | 6.644 eV |
| ▸ | S28 | A' | 0.011 | 6.657 eV |
| ▸ | S29 | A' | 0.028 | 6.800 eV |
| ▸ | S30 | A" | 0.000 | 6.871 eV |
| ▸ | S31 | A' | 0.003 | 6.875 eV |
| ▸ | S32 | A' | 0.023 | 6.902 eV |
| ▸ | S33 | A" | 0.001 | 6.928 eV |
| ▸ | S34 | A' | 0.045 | 7.039 eV |
| ▸ | S35 | A' | 0.267 | 7.092 eV |
| ▸ | S36 | A" | 0.000 | 7.125 eV |
| ▸ | S37 | A" | 0.000 | 7.184 eV |
| ▸ | S38 | A' | 0.094 | 7.210 eV |
| ▸ | S39 | A' | 0.058 | 7.246 eV |
| ▸ | S40 | A' | 0.053 | 7.253 eV |
| ▸ | S41 | A" | 0.000 | 7.350 eV |
| ▸ | S42 | A' | 0.056 | 7.372 eV |
| ▸ | S43 | A" | 0.001 | 7.376 eV |
| ▸ | S44 | A' | 0.239 | 7.410 eV |
| ▸ | S45 | A" | 0.000 | 7.411 eV |
| ▸ | S46 | A" | 0.000 | 7.428 eV |
| ▸ | S47 | A" | 0.000 | 7.490 eV |
| ▸ | S48 | A' | 0.075 | 7.501 eV |
| ▸ | S49 | A" | 0.000 | 7.570 eV |
| ▸ | S50 | A' | 0.048 | 7.581 eV |
| ▸ | S51 | A' | 0.023 | 7.596 eV |
| ▸ | S52 | A" | 0.002 | 7.636 eV |
| ▸ | S53 | A" | 0.002 | 7.640 eV |
| ▸ | S54 | A" | 0.002 | 7.664 eV |
| ▸ | S55 | A" | 0.000 | 7.701 eV |
| ▸ | S56 | A' | 0.012 | 7.728 eV |
| ▸ | S57 | A" | 0.000 | 7.749 eV |
| ▸ | S58 | A" | 0.001 | 7.786 eV |
| ▸ | S59 | A" | 0.003 | 7.797 eV |
| ▸ | S60 | A' | 0.143 | 7.812 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100575.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:14:52
Added 2026-09-14 08:08:26
Legacy ID None
System
Full Name 20-Bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
Short Name CID5330710
PubChem CID 5330710
Formula C21H12BrN3O2
Mass 418.2 u
Point Group Cs
Orientation xy
Aliases
indolocarbazole deriv. 4(f)
Indolocarbazole deriv. 4c
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 |
|---|---|---|---|---|---|---|---|
| 1929 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix