TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.437 | 2.878 eV |
| ▸ | S2 | Ag | 0.000 | 3.053 eV |
| ▸ | S3 | Au | 0.359 | 3.202 eV |
| ▸ | S4 | Ag | 0.000 | 3.328 eV |
| ▸ | S5 | Ag | 0.000 | 3.544 eV |
| ▸ | S6 | Au | 1.384 | 3.640 eV |
| ▸ | S7 | Au | 0.032 | 3.806 eV |
| ▸ | S8 | Ag | 0.000 | 3.872 eV |
| ▸ | S9 | Au | 1.790 | 3.976 eV |
| ▸ | S10 | Au | 0.058 | 4.050 eV |
| ▸ | S11 | Ag | 0.000 | 4.089 eV |
| ▸ | S12 | Ag | 0.000 | 4.202 eV |
| ▸ | S13 | Au | 0.198 | 4.208 eV |
| ▸ | S14 | Ag | 0.000 | 4.363 eV |
| ▸ | S15 | Au | 0.224 | 4.412 eV |
| ▸ | S16 | Ag | 0.000 | 4.443 eV |
| ▸ | S17 | Ag | 0.000 | 4.487 eV |
| ▸ | S18 | Au | 0.015 | 4.584 eV |
| ▸ | S19 | Au | 0.082 | 4.608 eV |
| ▸ | S20 | Ag | 0.000 | 4.631 eV |
| ▸ | S21 | Ag | 0.000 | 4.687 eV |
| ▸ | S22 | Au | 0.406 | 4.817 eV |
| ▸ | S23 | Au | 0.172 | 4.885 eV |
| ▸ | S24 | Ag | 0.000 | 4.914 eV |
| ▸ | S25 | Au | 0.003 | 4.936 eV |
| ▸ | S26 | Ag | 0.000 | 4.955 eV |
| ▸ | S27 | Au | 0.200 | 5.017 eV |
| ▸ | S28 | Ag | 0.000 | 5.050 eV |
| ▸ | S29 | Au | 0.162 | 5.078 eV |
| ▸ | S30 | Ag | 0.000 | 5.090 eV |
| ▸ | S31 | Ag | 0.000 | 5.185 eV |
| ▸ | S32 | Au | 0.125 | 5.201 eV |
| ▸ | S33 | Au | 0.085 | 5.231 eV |
| ▸ | S34 | Ag | 0.000 | 5.251 eV |
| ▸ | S35 | Ag | 0.000 | 5.278 eV |
| ▸ | S36 | Au | 0.085 | 5.282 eV |
| ▸ | S37 | Au | 0.294 | 5.345 eV |
| ▸ | S38 | Ag | 0.000 | 5.352 eV |
| ▸ | S39 | Au | 0.176 | 5.365 eV |
| ▸ | S40 | Ag | 0.000 | 5.440 eV |
| ▸ | S41 | Au | 0.039 | 5.445 eV |
| ▸ | S42 | Ag | 0.000 | 5.475 eV |
| ▸ | S43 | Au | 0.095 | 5.491 eV |
| ▸ | S44 | Ag | 0.000 | 5.519 eV |
| ▸ | S45 | Au | 0.579 | 5.590 eV |
| ▸ | S46 | Ag | 0.000 | 5.603 eV |
| ▸ | S47 | Au | 0.251 | 5.648 eV |
| ▸ | S48 | Ag | 0.000 | 5.709 eV |
| ▸ | S49 | Au | 0.221 | 5.747 eV |
| ▸ | S50 | Ag | 0.000 | 5.764 eV |
| ▸ | S51 | Au | 0.123 | 5.768 eV |
| ▸ | S52 | Au | 0.361 | 5.778 eV |
| ▸ | S53 | Ag | 0.000 | 5.813 eV |
| ▸ | S54 | Au | 0.354 | 5.834 eV |
| ▸ | S55 | Ag | 0.000 | 5.851 eV |
| ▸ | S56 | Ag | 0.000 | 5.863 eV |
| ▸ | S57 | Au | 0.742 | 5.864 eV |
| ▸ | S58 | Ag | 0.000 | 5.902 eV |
| ▸ | S59 | Au | 0.047 | 5.947 eV |
| ▸ | S60 | Ag | 0.000 | 5.957 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -206729.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 12:52:23
Added 2026-09-15 09:33:30
Legacy ID None
System
Full Name 4-Fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-11,22-dithia-7,18-diselenahexacyclo[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]benzo[g]isoquinoline
Short Name CID141655059
PubChem CID 141655059
Formula C44H20F2N2S2Se2
Mass 836.7 u
Point Group Ci
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 |
|---|---|---|---|---|---|---|---|
| 2242 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix