TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 2.147 | 3.488 eV |
| ▸ | S2 | — | 1.156 | 3.921 eV |
| ▸ | S3 | — | 0.010 | 4.019 eV |
| ▸ | S4 | — | 0.002 | 4.240 eV |
| ▸ | S5 | — | 0.051 | 4.271 eV |
| ▸ | S6 | — | 0.021 | 4.293 eV |
| ▸ | S7 | — | 0.197 | 4.608 eV |
| ▸ | S8 | — | 0.138 | 4.635 eV |
| ▸ | S9 | — | 0.025 | 4.740 eV |
| ▸ | S10 | — | 0.003 | 4.794 eV |
| ▸ | S11 | — | 0.051 | 4.839 eV |
| ▸ | S12 | — | 0.092 | 4.847 eV |
| ▸ | S13 | — | 0.004 | 4.871 eV |
| ▸ | S14 | — | 0.708 | 4.989 eV |
| ▸ | S15 | — | 0.427 | 5.000 eV |
| ▸ | S16 | — | 0.008 | 5.057 eV |
| ▸ | S17 | — | 0.026 | 5.071 eV |
| ▸ | S18 | — | 0.001 | 5.121 eV |
| ▸ | S19 | — | 0.031 | 5.187 eV |
| ▸ | S20 | — | 0.007 | 5.249 eV |
| ▸ | S21 | — | 0.008 | 5.265 eV |
| ▸ | S22 | — | 0.008 | 5.301 eV |
| ▸ | S23 | — | 0.002 | 5.362 eV |
| ▸ | S24 | — | 0.063 | 5.408 eV |
| ▸ | S25 | — | 0.011 | 5.436 eV |
| ▸ | S26 | — | 0.060 | 5.463 eV |
| ▸ | S27 | — | 0.147 | 5.545 eV |
| ▸ | S28 | — | 0.313 | 5.586 eV |
| ▸ | S29 | — | 0.539 | 5.610 eV |
| ▸ | S30 | — | 0.130 | 5.664 eV |
| ▸ | S31 | — | 0.064 | 5.704 eV |
| ▸ | S32 | — | 0.024 | 5.727 eV |
| ▸ | S33 | — | 0.261 | 5.731 eV |
| ▸ | S34 | — | 0.097 | 5.754 eV |
| ▸ | S35 | — | 0.149 | 5.799 eV |
| ▸ | S36 | — | 0.059 | 5.823 eV |
| ▸ | S37 | — | 0.125 | 5.878 eV |
| ▸ | S38 | — | 0.002 | 5.916 eV |
| ▸ | S39 | — | 0.003 | 6.002 eV |
| ▸ | S40 | — | 0.031 | 6.061 eV |
| ▸ | S41 | — | 0.017 | 6.088 eV |
| ▸ | S42 | — | 0.042 | 6.169 eV |
| ▸ | S43 | — | 0.092 | 6.197 eV |
| ▸ | S44 | — | 0.095 | 6.204 eV |
| ▸ | S45 | — | 0.003 | 6.220 eV |
| ▸ | S46 | — | 0.226 | 6.243 eV |
| ▸ | S47 | — | 0.015 | 6.265 eV |
| ▸ | S48 | — | 0.076 | 6.294 eV |
| ▸ | S49 | — | 0.002 | 6.329 eV |
| ▸ | S50 | — | 0.037 | 6.366 eV |
| ▸ | S51 | — | 0.004 | 6.404 eV |
| ▸ | S52 | — | 0.072 | 6.460 eV |
| ▸ | S53 | — | 0.036 | 6.495 eV |
| ▸ | S54 | — | 0.262 | 6.545 eV |
| ▸ | S55 | — | 0.192 | 6.579 eV |
| ▸ | S56 | — | 0.051 | 6.600 eV |
| ▸ | S57 | — | 0.040 | 6.619 eV |
| ▸ | S58 | — | 0.014 | 6.621 eV |
| ▸ | S59 | — | 0.033 | 6.629 eV |
| ▸ | S60 | — | 0.116 | 6.647 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -94738.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 13:00:03
Added 2026-09-15 08:31:39
Legacy ID None
System
Full Name 3-[7,18-Difluoro-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]-4-fluoroisoquinoline
Short Name CID138554441
PubChem CID 138554441
Formula C36H14F4N2S4
Mass 678.8 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2172 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix