TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 2.444 | 3.433 eV |
| ▸ | S2 | Bu | 1.042 | 3.850 eV |
| ▸ | S3 | Ag | 0.000 | 3.975 eV |
| ▸ | S4 | Ag | 0.000 | 4.127 eV |
| ▸ | S5 | Bu | 0.117 | 4.177 eV |
| ▸ | S6 | Ag | 0.000 | 4.233 eV |
| ▸ | S7 | Ag | 0.000 | 4.558 eV |
| ▸ | S8 | Bu | 0.115 | 4.603 eV |
| ▸ | S9 | Ag | 0.000 | 4.766 eV |
| ▸ | S10 | Bu | 0.505 | 4.781 eV |
| ▸ | S11 | Bg | 0.000 | 4.782 eV |
| ▸ | S12 | Ag | 0.000 | 4.842 eV |
| ▸ | S13 | Bu | 0.040 | 4.842 eV |
| ▸ | S14 | Au | 0.002 | 4.988 eV |
| ▸ | S15 | Bg | 0.000 | 4.988 eV |
| ▸ | S16 | Bu | 0.561 | 5.032 eV |
| ▸ | S17 | Ag | 0.000 | 5.086 eV |
| ▸ | S18 | Bu | 0.156 | 5.113 eV |
| ▸ | S19 | Ag | 0.000 | 5.220 eV |
| ▸ | S20 | Au | 0.001 | 5.268 eV |
| ▸ | S21 | Bg | 0.000 | 5.268 eV |
| ▸ | S22 | Au | 0.000 | 5.282 eV |
| ▸ | S23 | Bu | 0.026 | 5.287 eV |
| ▸ | S24 | Ag | 0.000 | 5.311 eV |
| ▸ | S25 | Ag | 0.000 | 5.339 eV |
| ▸ | S26 | Bu | 0.005 | 5.451 eV |
| ▸ | S27 | Bu | 0.033 | 5.511 eV |
| ▸ | S28 | Bg | 0.000 | 5.590 eV |
| ▸ | S29 | Bu | 1.543 | 5.604 eV |
| ▸ | S30 | Ag | 0.000 | 5.623 eV |
| ▸ | S31 | Bu | 0.443 | 5.642 eV |
| ▸ | S32 | Bg | 0.000 | 5.650 eV |
| ▸ | S33 | Au | 0.000 | 5.670 eV |
| ▸ | S34 | Ag | 0.000 | 5.753 eV |
| ▸ | S35 | Ag | 0.000 | 5.787 eV |
| ▸ | S36 | Bu | 0.332 | 5.856 eV |
| ▸ | S37 | Bu | 0.004 | 5.876 eV |
| ▸ | S38 | Ag | 0.000 | 5.928 eV |
| ▸ | S39 | Au | 0.000 | 5.959 eV |
| ▸ | S40 | Bu | 0.119 | 5.974 eV |
| ▸ | S41 | Ag | 0.000 | 6.066 eV |
| ▸ | S42 | Ag | 0.000 | 6.084 eV |
| ▸ | S43 | Bu | 0.044 | 6.109 eV |
| ▸ | S44 | Bu | 0.128 | 6.165 eV |
| ▸ | S45 | Ag | 0.000 | 6.195 eV |
| ▸ | S46 | Ag | 0.000 | 6.275 eV |
| ▸ | S47 | Bu | 0.401 | 6.295 eV |
| ▸ | S48 | Au | 0.000 | 6.322 eV |
| ▸ | S49 | Bg | 0.000 | 6.327 eV |
| ▸ | S50 | Ag | 0.000 | 6.343 eV |
| ▸ | S51 | Bu | 0.045 | 6.414 eV |
| ▸ | S52 | Ag | 0.000 | 6.440 eV |
| ▸ | S53 | Bu | 0.150 | 6.472 eV |
| ▸ | S54 | Ag | 0.000 | 6.510 eV |
| ▸ | S55 | Bu | 0.145 | 6.537 eV |
| ▸ | S56 | Ag | 0.000 | 6.572 eV |
| ▸ | S57 | Ag | 0.000 | 6.587 eV |
| ▸ | S58 | Bg | 0.000 | 6.606 eV |
| ▸ | S59 | Bu | 0.614 | 6.620 eV |
| ▸ | S60 | Bu | 0.048 | 6.652 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -89337.02
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:03:10
Added 2026-09-15 08:30:38
Legacy ID None
System
Full Name 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline
Short Name CID138554440
PubChem CID 138554440
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 |
|---|---|---|---|---|---|---|---|
| 2171 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix