TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.616 | 3.579 eV |
| ▸ | S2 | — | 0.157 | 3.614 eV |
| ▸ | S3 | — | 0.024 | 3.858 eV |
| ▸ | S4 | — | 0.648 | 3.902 eV |
| ▸ | S5 | — | 0.596 | 3.936 eV |
| ▸ | S6 | — | 0.183 | 3.993 eV |
| ▸ | S7 | — | 0.394 | 4.056 eV |
| ▸ | S8 | — | 3.197 | 4.202 eV |
| ▸ | S9 | — | 0.033 | 4.247 eV |
| ▸ | S10 | — | 0.732 | 4.431 eV |
| ▸ | S11 | — | 0.405 | 4.505 eV |
| ▸ | S12 | — | 0.007 | 4.534 eV |
| ▸ | S13 | — | 0.026 | 4.653 eV |
| ▸ | S14 | — | 0.011 | 4.693 eV |
| ▸ | S15 | — | 0.155 | 4.706 eV |
| ▸ | S16 | — | 0.146 | 4.757 eV |
| ▸ | S17 | — | 0.007 | 4.810 eV |
| ▸ | S18 | — | 0.054 | 4.849 eV |
| ▸ | S19 | — | 0.023 | 4.991 eV |
| ▸ | S20 | — | 0.053 | 5.002 eV |
| ▸ | S21 | — | 0.323 | 5.073 eV |
| ▸ | S22 | — | 0.164 | 5.110 eV |
| ▸ | S23 | — | 0.071 | 5.135 eV |
| ▸ | S24 | — | 0.047 | 5.245 eV |
| ▸ | S25 | — | 0.068 | 5.263 eV |
| ▸ | S26 | — | 0.021 | 5.278 eV |
| ▸ | S27 | — | 0.051 | 5.317 eV |
| ▸ | S28 | — | 0.002 | 5.350 eV |
| ▸ | S29 | — | 0.034 | 5.373 eV |
| ▸ | S30 | — | 0.004 | 5.421 eV |
| ▸ | S31 | — | 0.060 | 5.438 eV |
| ▸ | S32 | — | 0.023 | 5.458 eV |
| ▸ | S33 | — | 0.003 | 5.469 eV |
| ▸ | S34 | — | 0.023 | 5.485 eV |
| ▸ | S35 | — | 0.053 | 5.533 eV |
| ▸ | S36 | — | 0.100 | 5.548 eV |
| ▸ | S37 | — | 0.038 | 5.622 eV |
| ▸ | S38 | — | 0.011 | 5.664 eV |
| ▸ | S39 | — | 0.003 | 5.681 eV |
| ▸ | S40 | — | 0.102 | 5.699 eV |
| ▸ | S41 | — | 0.110 | 5.743 eV |
| ▸ | S42 | — | 0.081 | 5.749 eV |
| ▸ | S43 | — | 0.057 | 5.788 eV |
| ▸ | S44 | — | 0.006 | 5.823 eV |
| ▸ | S45 | — | 0.178 | 5.844 eV |
| ▸ | S46 | — | 0.225 | 5.859 eV |
| ▸ | S47 | — | 0.480 | 5.918 eV |
| ▸ | S48 | — | 0.009 | 5.941 eV |
| ▸ | S49 | — | 0.047 | 5.967 eV |
| ▸ | S50 | — | 0.002 | 6.002 eV |
| ▸ | S51 | — | 0.007 | 6.006 eV |
| ▸ | S52 | — | 0.004 | 6.027 eV |
| ▸ | S53 | — | 0.003 | 6.072 eV |
| ▸ | S54 | — | 0.036 | 6.087 eV |
| ▸ | S55 | — | 0.045 | 6.115 eV |
| ▸ | S56 | — | 0.004 | 6.119 eV |
| ▸ | S57 | — | 0.044 | 6.139 eV |
| ▸ | S58 | — | 0.170 | 6.166 eV |
| ▸ | S59 | — | 0.217 | 6.183 eV |
| ▸ | S60 | — | 0.284 | 6.194 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -103098.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 21:05:34
Added 2026-09-15 08:23:54
Legacy ID None
System
Full Name 3-[5,16-Difluoro-17-(4-fluorobenzo[g]isoquinolin-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-fluorobenzo[g]isoquinoline
Short Name CID138554424
PubChem CID 138554424
Formula C44H18F4N2S4
Mass 778.9 u
Point Group C1
Orientation xz
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2163 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix