TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.041 | 3.733 eV |
| ▸ | S2 | A' | 0.048 | 3.804 eV |
| ▸ | S3 | A" | 0.000 | 4.350 eV |
| ▸ | S4 | A' | 0.261 | 4.530 eV |
| ▸ | S5 | A' | 1.221 | 4.567 eV |
| ▸ | S6 | A" | 0.000 | 4.945 eV |
| ▸ | S7 | A' | 0.196 | 5.014 eV |
| ▸ | S8 | A' | 0.163 | 5.044 eV |
| ▸ | S9 | A" | 0.000 | 5.312 eV |
| ▸ | S10 | A' | 0.102 | 5.325 eV |
| ▸ | S11 | A' | 0.056 | 5.435 eV |
| ▸ | S12 | A' | 0.365 | 5.562 eV |
| ▸ | S13 | A" | 0.000 | 5.777 eV |
| ▸ | S14 | A' | 0.037 | 5.849 eV |
| ▸ | S15 | A' | 0.262 | 5.925 eV |
| ▸ | S16 | A' | 0.115 | 6.100 eV |
| ▸ | S17 | A' | 0.041 | 6.186 eV |
| ▸ | S18 | A" | 0.000 | 6.255 eV |
| ▸ | S19 | A' | 0.658 | 6.350 eV |
| ▸ | S20 | A' | 0.267 | 6.403 eV |
| ▸ | S21 | A' | 0.446 | 6.486 eV |
| ▸ | S22 | A" | 0.000 | 6.517 eV |
| ▸ | S23 | A' | 0.220 | 6.602 eV |
| ▸ | S24 | A' | 0.170 | 6.691 eV |
| ▸ | S25 | A' | 0.005 | 6.761 eV |
| ▸ | S26 | A" | 0.008 | 6.840 eV |
| ▸ | S27 | A' | 0.010 | 6.864 eV |
| ▸ | S28 | A" | 0.000 | 6.942 eV |
| ▸ | S29 | A' | 0.019 | 6.986 eV |
| ▸ | S30 | A" | 0.008 | 7.003 eV |
| ▸ | S31 | A" | 0.003 | 7.048 eV |
| ▸ | S32 | A" | 0.002 | 7.112 eV |
| ▸ | S33 | A' | 0.158 | 7.155 eV |
| ▸ | S34 | A" | 0.000 | 7.173 eV |
| ▸ | S35 | A' | 0.105 | 7.247 eV |
| ▸ | S36 | A" | 0.000 | 7.269 eV |
| ▸ | S37 | A' | 0.007 | 7.339 eV |
| ▸ | S38 | A" | 0.001 | 7.369 eV |
| ▸ | S39 | A' | 0.260 | 7.394 eV |
| ▸ | S40 | A" | 0.003 | 7.405 eV |
| ▸ | S41 | A" | 0.000 | 7.450 eV |
| ▸ | S42 | A' | 0.185 | 7.457 eV |
| ▸ | S43 | A' | 0.039 | 7.482 eV |
| ▸ | S44 | A" | 0.000 | 7.546 eV |
| ▸ | S45 | A" | 0.005 | 7.549 eV |
| ▸ | S46 | A' | 0.046 | 7.549 eV |
| ▸ | S47 | A" | 0.003 | 7.590 eV |
| ▸ | S48 | A" | 0.002 | 7.625 eV |
| ▸ | S49 | A' | 0.049 | 7.629 eV |
| ▸ | S50 | A" | 0.001 | 7.659 eV |
| ▸ | S51 | A" | 0.000 | 7.717 eV |
| ▸ | S52 | A" | 0.000 | 7.729 eV |
| ▸ | S53 | A' | 0.167 | 7.732 eV |
| ▸ | S54 | A" | 0.000 | 7.835 eV |
| ▸ | S55 | A' | 0.121 | 7.839 eV |
| ▸ | S56 | A" | 0.002 | 7.852 eV |
| ▸ | S57 | A" | 0.003 | 7.874 eV |
| ▸ | S58 | A' | 0.096 | 7.910 eV |
| ▸ | S59 | A" | 0.000 | 7.965 eV |
| ▸ | S60 | A' | 0.017 | 7.994 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32589.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:45:25
Added 2026-09-14 08:17:09
Legacy ID None
System
Full Name 6-Methoxy-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 CID5330793
PubChem CID 5330793
Formula C21H13N3O3
Mass 355.4 u
Point Group Cs
Orientation xy
Aliases Indolocarbazole deriv. 4l
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 |
|---|---|---|---|---|---|---|---|
| 1951 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix