TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.704 | 3.965 eV |
| ▸ | S2 | B1 | 0.000 | 4.060 eV |
| ▸ | S3 | A1 | 0.000 | 4.121 eV |
| ▸ | S4 | B1 | 0.026 | 4.156 eV |
| ▸ | S5 | B2 | 0.061 | 4.172 eV |
| ▸ | S6 | A1 | 0.000 | 4.184 eV |
| ▸ | S7 | B1 | 0.007 | 4.337 eV |
| ▸ | S8 | A1 | 0.000 | 4.366 eV |
| ▸ | S9 | B2 | 0.001 | 4.470 eV |
| ▸ | S10 | A2 | 0.000 | 4.646 eV |
| ▸ | S11 | A2 | 0.000 | 5.025 eV |
| ▸ | S12 | B1 | 0.022 | 5.086 eV |
| ▸ | S13 | A1 | 0.006 | 5.088 eV |
| ▸ | S14 | B2 | 0.027 | 5.226 eV |
| ▸ | S15 | A2 | 0.000 | 5.292 eV |
| ▸ | S16 | B1 | 0.336 | 5.478 eV |
| ▸ | S17 | A2 | 0.000 | 5.492 eV |
| ▸ | S18 | A1 | 0.048 | 5.492 eV |
| ▸ | S19 | B2 | 0.000 | 5.515 eV |
| ▸ | S20 | A2 | 0.000 | 5.662 eV |
| ▸ | S21 | B2 | 0.000 | 5.672 eV |
| ▸ | S22 | A2 | 0.000 | 5.675 eV |
| ▸ | S23 | B2 | 0.001 | 5.755 eV |
| ▸ | S24 | A1 | 0.000 | 5.759 eV |
| ▸ | S25 | A2 | 0.000 | 5.763 eV |
| ▸ | S26 | B2 | 0.000 | 5.779 eV |
| ▸ | S27 | A2 | 0.000 | 5.789 eV |
| ▸ | S28 | B2 | 0.007 | 5.945 eV |
| ▸ | S29 | A2 | 0.000 | 5.966 eV |
| ▸ | S30 | B1 | 0.268 | 6.086 eV |
| ▸ | S31 | A1 | 0.236 | 6.095 eV |
| ▸ | S32 | B2 | 0.853 | 6.155 eV |
| ▸ | S33 | B2 | 0.000 | 6.181 eV |
| ▸ | S34 | A2 | 0.000 | 6.193 eV |
| ▸ | S35 | B1 | 0.000 | 6.201 eV |
| ▸ | S36 | B2 | 0.001 | 6.205 eV |
| ▸ | S37 | A1 | 0.000 | 6.261 eV |
| ▸ | S38 | B1 | 0.007 | 6.271 eV |
| ▸ | S39 | A2 | 0.000 | 6.331 eV |
| ▸ | S40 | B1 | 1.844 | 6.351 eV |
| ▸ | S41 | A1 | 0.032 | 6.352 eV |
| ▸ | S42 | A1 | 0.000 | 6.381 eV |
| ▸ | S43 | A1 | 0.059 | 6.427 eV |
| ▸ | S44 | A2 | 0.000 | 6.474 eV |
| ▸ | S45 | B2 | 0.007 | 6.481 eV |
| ▸ | S46 | B1 | 0.017 | 6.508 eV |
| ▸ | S47 | B2 | 0.004 | 6.602 eV |
| ▸ | S48 | A2 | 0.000 | 6.612 eV |
| ▸ | S49 | B1 | 0.069 | 6.636 eV |
| ▸ | S50 | A1 | 0.000 | 6.719 eV |
| ▸ | S51 | B1 | 0.004 | 6.726 eV |
| ▸ | S52 | A1 | 0.000 | 6.768 eV |
| ▸ | S53 | A2 | 0.000 | 6.781 eV |
| ▸ | S54 | B2 | 0.000 | 6.781 eV |
| ▸ | S55 | A1 | 0.000 | 6.822 eV |
| ▸ | S56 | B1 | 0.102 | 6.858 eV |
| ▸ | S57 | B2 | 0.001 | 6.868 eV |
| ▸ | S58 | B1 | 0.044 | 6.915 eV |
| ▸ | S59 | A1 | 0.002 | 6.922 eV |
| ▸ | S60 | A1 | 0.001 | 6.943 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -70442.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:16:40
Added 2026-09-15 09:41:10
Legacy ID None
System
Full Name 6,13-Bis(6-fluoro-1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Short Name CID146187043
PubChem CID 146187043
Formula C28H10F2N4O4S2
Mass 568.5 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 2250 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix