TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.487 | 3.846 eV |
| ▸ | S2 | Ag | 0.000 | 3.973 eV |
| ▸ | S3 | Bu | 1.044 | 3.996 eV |
| ▸ | S4 | Ag | 0.000 | 4.135 eV |
| ▸ | S5 | Bu | 3.600 | 4.138 eV |
| ▸ | S6 | Ag | 0.000 | 4.261 eV |
| ▸ | S7 | Bu | 0.054 | 4.261 eV |
| ▸ | S8 | Ag | 0.000 | 4.659 eV |
| ▸ | S9 | Bu | 0.248 | 4.730 eV |
| ▸ | S10 | Bg | 0.000 | 4.815 eV |
| ▸ | S11 | Ag | 0.000 | 4.842 eV |
| ▸ | S12 | Au | 0.002 | 4.854 eV |
| ▸ | S13 | Bg | 0.000 | 4.854 eV |
| ▸ | S14 | Bu | 0.014 | 4.950 eV |
| ▸ | S15 | Ag | 0.000 | 4.975 eV |
| ▸ | S16 | Bu | 0.202 | 5.006 eV |
| ▸ | S17 | Bg | 0.000 | 5.107 eV |
| ▸ | S18 | Au | 0.002 | 5.107 eV |
| ▸ | S19 | Ag | 0.000 | 5.126 eV |
| ▸ | S20 | Bu | 0.780 | 5.151 eV |
| ▸ | S21 | Bu | 0.115 | 5.258 eV |
| ▸ | S22 | Au | 0.000 | 5.273 eV |
| ▸ | S23 | Ag | 0.000 | 5.337 eV |
| ▸ | S24 | Bg | 0.000 | 5.344 eV |
| ▸ | S25 | Au | 0.000 | 5.419 eV |
| ▸ | S26 | Bu | 0.422 | 5.453 eV |
| ▸ | S27 | Ag | 0.000 | 5.461 eV |
| ▸ | S28 | Bu | 0.020 | 5.590 eV |
| ▸ | S29 | Ag | 0.000 | 5.602 eV |
| ▸ | S30 | Ag | 0.000 | 5.657 eV |
| ▸ | S31 | Bu | 0.043 | 5.660 eV |
| ▸ | S32 | Bg | 0.000 | 5.701 eV |
| ▸ | S33 | Ag | 0.000 | 5.715 eV |
| ▸ | S34 | Bu | 0.010 | 5.760 eV |
| ▸ | S35 | Ag | 0.000 | 5.803 eV |
| ▸ | S36 | Bu | 0.120 | 5.835 eV |
| ▸ | S37 | Ag | 0.000 | 5.893 eV |
| ▸ | S38 | Au | 0.000 | 6.008 eV |
| ▸ | S39 | Bu | 0.305 | 6.018 eV |
| ▸ | S40 | Ag | 0.000 | 6.052 eV |
| ▸ | S41 | Ag | 0.000 | 6.112 eV |
| ▸ | S42 | Bu | 0.107 | 6.120 eV |
| ▸ | S43 | Bg | 0.000 | 6.134 eV |
| ▸ | S44 | Au | 0.000 | 6.157 eV |
| ▸ | S45 | Bu | 0.051 | 6.214 eV |
| ▸ | S46 | Ag | 0.000 | 6.214 eV |
| ▸ | S47 | Ag | 0.000 | 6.288 eV |
| ▸ | S48 | Bu | 0.038 | 6.301 eV |
| ▸ | S49 | Bu | 0.006 | 6.361 eV |
| ▸ | S50 | Ag | 0.000 | 6.397 eV |
| ▸ | S51 | Bu | 0.041 | 6.412 eV |
| ▸ | S52 | Ag | 0.000 | 6.471 eV |
| ▸ | S53 | Bu | 0.029 | 6.484 eV |
| ▸ | S54 | Bu | 0.120 | 6.515 eV |
| ▸ | S55 | Ag | 0.000 | 6.539 eV |
| ▸ | S56 | Bu | 0.015 | 6.564 eV |
| ▸ | S57 | Bg | 0.000 | 6.571 eV |
| ▸ | S58 | Ag | 0.000 | 6.579 eV |
| ▸ | S59 | Ag | 0.000 | 6.652 eV |
| ▸ | S60 | Au | 0.000 | 6.657 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -94738.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 11:38:46
Added 2026-09-15 08:32:42
Legacy ID None
System
Full Name 3-[5,16-Difluoro-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]-4-fluoroisoquinoline
Short Name CID138554443
PubChem CID 138554443
Formula C36H14F4N2S4
Mass 678.8 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 |
|---|---|---|---|---|---|---|---|
| 2173 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix