TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.648 | 3.866 eV |
| ▸ | S2 | Bu | 1.393 | 3.960 eV |
| ▸ | S3 | Ag | 0.000 | 3.966 eV |
| ▸ | S4 | Ag | 0.000 | 4.123 eV |
| ▸ | S5 | Bu | 2.728 | 4.153 eV |
| ▸ | S6 | Bu | 0.351 | 4.223 eV |
| ▸ | S7 | Ag | 0.000 | 4.232 eV |
| ▸ | S8 | Bu | 0.161 | 4.691 eV |
| ▸ | S9 | Ag | 0.000 | 4.692 eV |
| ▸ | S10 | Bg | 0.000 | 4.783 eV |
| ▸ | S11 | Ag | 0.000 | 4.837 eV |
| ▸ | S12 | Ag | 0.000 | 4.864 eV |
| ▸ | S13 | Bu | 0.036 | 4.882 eV |
| ▸ | S14 | Bg | 0.000 | 4.984 eV |
| ▸ | S15 | Au | 0.003 | 4.984 eV |
| ▸ | S16 | Bu | 0.076 | 4.988 eV |
| ▸ | S17 | Ag | 0.000 | 5.115 eV |
| ▸ | S18 | Bu | 0.651 | 5.139 eV |
| ▸ | S19 | Au | 0.002 | 5.259 eV |
| ▸ | S20 | Bg | 0.000 | 5.259 eV |
| ▸ | S21 | Ag | 0.000 | 5.263 eV |
| ▸ | S22 | Au | 0.000 | 5.283 eV |
| ▸ | S23 | Bu | 0.214 | 5.347 eV |
| ▸ | S24 | Bu | 0.466 | 5.423 eV |
| ▸ | S25 | Ag | 0.000 | 5.461 eV |
| ▸ | S26 | Ag | 0.000 | 5.479 eV |
| ▸ | S27 | Bu | 0.078 | 5.482 eV |
| ▸ | S28 | Bg | 0.000 | 5.546 eV |
| ▸ | S29 | Ag | 0.000 | 5.575 eV |
| ▸ | S30 | Bu | 0.036 | 5.589 eV |
| ▸ | S31 | Au | 0.000 | 5.590 eV |
| ▸ | S32 | Bg | 0.000 | 5.630 eV |
| ▸ | S33 | Bu | 0.051 | 5.649 eV |
| ▸ | S34 | Ag | 0.000 | 5.720 eV |
| ▸ | S35 | Ag | 0.000 | 5.775 eV |
| ▸ | S36 | Bu | 0.350 | 5.830 eV |
| ▸ | S37 | Ag | 0.000 | 5.889 eV |
| ▸ | S38 | Au | 0.000 | 5.951 eV |
| ▸ | S39 | Bu | 0.158 | 5.998 eV |
| ▸ | S40 | Ag | 0.000 | 6.071 eV |
| ▸ | S41 | Ag | 0.000 | 6.131 eV |
| ▸ | S42 | Bu | 0.023 | 6.143 eV |
| ▸ | S43 | Bu | 0.135 | 6.210 eV |
| ▸ | S44 | Ag | 0.000 | 6.219 eV |
| ▸ | S45 | Bg | 0.000 | 6.221 eV |
| ▸ | S46 | Au | 0.000 | 6.249 eV |
| ▸ | S47 | Bu | 0.034 | 6.260 eV |
| ▸ | S48 | Ag | 0.000 | 6.291 eV |
| ▸ | S49 | Ag | 0.000 | 6.313 eV |
| ▸ | S50 | Bu | 0.002 | 6.332 eV |
| ▸ | S51 | Bu | 0.061 | 6.374 eV |
| ▸ | S52 | Ag | 0.000 | 6.424 eV |
| ▸ | S53 | Bu | 0.099 | 6.434 eV |
| ▸ | S54 | Bu | 0.214 | 6.494 eV |
| ▸ | S55 | Ag | 0.000 | 6.511 eV |
| ▸ | S56 | Bg | 0.000 | 6.569 eV |
| ▸ | S57 | Ag | 0.000 | 6.573 eV |
| ▸ | S58 | Bu | 0.107 | 6.586 eV |
| ▸ | S59 | Ag | 0.000 | 6.635 eV |
| ▸ | S60 | Bu | 0.306 | 6.644 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -89336.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:35:05
Added 2026-09-15 08:33:47
Legacy ID None
System
Full Name 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]isoquinoline
Short Name CID138554444
PubChem CID 138554444
Formula C36H16F2N2S4
Mass 642.8 u
Point Group C2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2174 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix