TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.044 | 3.755 eV |
| ▸ | S2 | A' | 0.028 | 3.893 eV |
| ▸ | S3 | A" | 0.000 | 4.331 eV |
| ▸ | S4 | A' | 0.286 | 4.536 eV |
| ▸ | S5 | A' | 1.198 | 4.639 eV |
| ▸ | S6 | A" | 0.000 | 4.929 eV |
| ▸ | S7 | A' | 0.175 | 5.031 eV |
| ▸ | S8 | A' | 0.208 | 5.061 eV |
| ▸ | S9 | A" | 0.000 | 5.391 eV |
| ▸ | S10 | A' | 0.091 | 5.477 eV |
| ▸ | S11 | A' | 0.129 | 5.511 eV |
| ▸ | S12 | A' | 0.333 | 5.570 eV |
| ▸ | S13 | A' | 0.014 | 5.879 eV |
| ▸ | S14 | A" | 0.000 | 5.889 eV |
| ▸ | S15 | A' | 0.237 | 5.931 eV |
| ▸ | S16 | A' | 0.240 | 6.145 eV |
| ▸ | S17 | A' | 0.016 | 6.217 eV |
| ▸ | S18 | A' | 1.000 | 6.344 eV |
| ▸ | S19 | A" | 0.000 | 6.354 eV |
| ▸ | S20 | A' | 0.004 | 6.397 eV |
| ▸ | S21 | A' | 0.287 | 6.444 eV |
| ▸ | S22 | A" | 0.000 | 6.453 eV |
| ▸ | S23 | A" | 0.000 | 6.543 eV |
| ▸ | S24 | A' | 0.190 | 6.631 eV |
| ▸ | S25 | A' | 0.037 | 6.661 eV |
| ▸ | S26 | A' | 0.006 | 6.746 eV |
| ▸ | S27 | A' | 0.039 | 6.856 eV |
| ▸ | S28 | A" | 0.000 | 6.869 eV |
| ▸ | S29 | A" | 0.001 | 6.878 eV |
| ▸ | S30 | A' | 0.001 | 7.009 eV |
| ▸ | S31 | A" | 0.000 | 7.027 eV |
| ▸ | S32 | A" | 0.000 | 7.134 eV |
| ▸ | S33 | A' | 0.248 | 7.161 eV |
| ▸ | S34 | A" | 0.000 | 7.164 eV |
| ▸ | S35 | A" | 0.003 | 7.194 eV |
| ▸ | S36 | A' | 0.007 | 7.259 eV |
| ▸ | S37 | A' | 0.126 | 7.301 eV |
| ▸ | S38 | A' | 0.355 | 7.354 eV |
| ▸ | S39 | A" | 0.001 | 7.433 eV |
| ▸ | S40 | A" | 0.001 | 7.443 eV |
| ▸ | S41 | A" | 0.001 | 7.462 eV |
| ▸ | S42 | A" | 0.001 | 7.492 eV |
| ▸ | S43 | A' | 0.096 | 7.504 eV |
| ▸ | S44 | A' | 0.034 | 7.516 eV |
| ▸ | S45 | A' | 0.026 | 7.583 eV |
| ▸ | S46 | A' | 0.137 | 7.619 eV |
| ▸ | S47 | A" | 0.002 | 7.656 eV |
| ▸ | S48 | A" | 0.001 | 7.668 eV |
| ▸ | S49 | A" | 0.001 | 7.733 eV |
| ▸ | S50 | A" | 0.003 | 7.744 eV |
| ▸ | S51 | A' | 0.130 | 7.746 eV |
| ▸ | S52 | A" | 0.000 | 7.766 eV |
| ▸ | S53 | A' | 0.026 | 7.787 eV |
| ▸ | S54 | A" | 0.000 | 7.876 eV |
| ▸ | S55 | A" | 0.001 | 7.882 eV |
| ▸ | S56 | A' | 0.076 | 7.886 eV |
| ▸ | S57 | A" | 0.000 | 7.910 eV |
| ▸ | S58 | A" | 0.000 | 8.035 eV |
| ▸ | S59 | A' | 0.006 | 8.045 eV |
| ▸ | S60 | A" | 0.000 | 8.059 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41979.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:14:16
Added 2026-09-14 08:16:48
Legacy ID None
System
Full Name 6-Chloro-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 CID5330791
PubChem CID 5330791
Formula C20H10ClN3O2
Mass 359.8 u
Point Group Cs
Orientation xy
Aliases Indolocarbazole deriv. 4i
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 |
|---|---|---|---|---|---|---|---|
| 1950 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix