TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.054 | 3.662 eV |
| ▸ | S2 | A' | 0.018 | 3.856 eV |
| ▸ | S3 | A" | 0.000 | 4.336 eV |
| ▸ | S4 | A' | 0.239 | 4.493 eV |
| ▸ | S5 | A' | 1.069 | 4.655 eV |
| ▸ | S6 | A" | 0.000 | 4.933 eV |
| ▸ | S7 | A' | 0.224 | 5.006 eV |
| ▸ | S8 | A' | 0.102 | 5.087 eV |
| ▸ | S9 | A' | 0.085 | 5.471 eV |
| ▸ | S10 | A' | 0.236 | 5.525 eV |
| ▸ | S11 | A' | 0.241 | 5.555 eV |
| ▸ | S12 | A" | 0.005 | 5.685 eV |
| ▸ | S13 | A' | 0.247 | 5.842 eV |
| ▸ | S14 | A' | 0.015 | 5.900 eV |
| ▸ | S15 | A' | 0.220 | 6.130 eV |
| ▸ | S16 | A" | 0.001 | 6.213 eV |
| ▸ | S17 | A' | 0.007 | 6.251 eV |
| ▸ | S18 | A' | 1.076 | 6.358 eV |
| ▸ | S19 | A' | 0.058 | 6.420 eV |
| ▸ | S20 | A' | 0.013 | 6.430 eV |
| ▸ | S21 | A" | 0.000 | 6.479 eV |
| ▸ | S22 | A" | 0.008 | 6.570 eV |
| ▸ | S23 | A' | 0.186 | 6.617 eV |
| ▸ | S24 | A' | 0.130 | 6.671 eV |
| ▸ | S25 | A' | 0.015 | 6.794 eV |
| ▸ | S26 | A' | 0.013 | 6.833 eV |
| ▸ | S27 | A" | 0.000 | 6.906 eV |
| ▸ | S28 | A" | 0.001 | 6.915 eV |
| ▸ | S29 | A' | 0.005 | 6.960 eV |
| ▸ | S30 | A" | 0.000 | 7.107 eV |
| ▸ | S31 | A' | 0.180 | 7.129 eV |
| ▸ | S32 | A" | 0.000 | 7.167 eV |
| ▸ | S33 | A' | 0.144 | 7.177 eV |
| ▸ | S34 | A' | 0.077 | 7.286 eV |
| ▸ | S35 | A' | 0.005 | 7.301 eV |
| ▸ | S36 | A" | 0.002 | 7.349 eV |
| ▸ | S37 | A' | 0.009 | 7.396 eV |
| ▸ | S38 | A" | 0.000 | 7.437 eV |
| ▸ | S39 | A' | 0.342 | 7.455 eV |
| ▸ | S40 | A" | 0.002 | 7.505 eV |
| ▸ | S41 | A" | 0.000 | 7.515 eV |
| ▸ | S42 | A' | 0.022 | 7.556 eV |
| ▸ | S43 | A' | 0.030 | 7.610 eV |
| ▸ | S44 | A" | 0.001 | 7.626 eV |
| ▸ | S45 | A" | 0.001 | 7.663 eV |
| ▸ | S46 | A" | 0.002 | 7.676 eV |
| ▸ | S47 | A" | 0.001 | 7.749 eV |
| ▸ | S48 | A" | 0.000 | 7.772 eV |
| ▸ | S49 | A" | 0.003 | 7.784 eV |
| ▸ | S50 | A" | 0.001 | 7.844 eV |
| ▸ | S51 | A' | 0.124 | 7.890 eV |
| ▸ | S52 | A" | 0.000 | 7.919 eV |
| ▸ | S53 | A" | 0.001 | 7.922 eV |
| ▸ | S54 | A' | 0.144 | 7.937 eV |
| ▸ | S55 | A" | 0.001 | 7.989 eV |
| ▸ | S56 | A' | 0.006 | 8.000 eV |
| ▸ | S57 | A" | 0.005 | 8.036 eV |
| ▸ | S58 | A" | 0.002 | 8.044 eV |
| ▸ | S59 | A" | 0.001 | 8.064 eV |
| ▸ | S60 | A" | 0.000 | 8.088 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33243.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:48:43
Added 2026-09-14 08:08:04
Legacy ID None
System
Full Name 20-Fluoro-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 CID5330708
PubChem CID 5330708
Formula C21H12FN3O2
Mass 357.3 u
Point Group Cs
Orientation xy
Aliases
indolocarbazole deriv. 4(h)
Indolocarbazole deriv. 4b
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 |
|---|---|---|---|---|---|---|---|
| 1928 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix