TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.341 | 2.952 eV |
| ▸ | S2 | A | 0.000 | 3.888 eV |
| ▸ | S3 | A | 0.000 | 4.000 eV |
| ▸ | S4 | B | 0.000 | 4.004 eV |
| ▸ | S5 | A | 0.000 | 4.125 eV |
| ▸ | S6 | B | 0.074 | 4.148 eV |
| ▸ | S7 | A | 0.000 | 4.236 eV |
| ▸ | S8 | B | 0.000 | 4.239 eV |
| ▸ | S9 | A | 0.000 | 4.390 eV |
| ▸ | S10 | B | 0.000 | 4.394 eV |
| ▸ | S11 | A | 0.000 | 4.395 eV |
| ▸ | S12 | A | 0.000 | 4.470 eV |
| ▸ | S13 | B | 0.000 | 4.598 eV |
| ▸ | S14 | A | 0.000 | 4.615 eV |
| ▸ | S15 | A | 0.000 | 4.619 eV |
| ▸ | S16 | A | 0.000 | 4.804 eV |
| ▸ | S17 | B | 0.059 | 4.948 eV |
| ▸ | S18 | A | 0.074 | 4.950 eV |
| ▸ | S19 | B | 0.000 | 5.147 eV |
| ▸ | S20 | A | 0.000 | 5.358 eV |
| ▸ | S21 | B | 0.037 | 5.516 eV |
| ▸ | S22 | B | 0.561 | 5.546 eV |
| ▸ | S23 | A | 0.000 | 5.548 eV |
| ▸ | S24 | A | 0.044 | 5.562 eV |
| ▸ | S25 | B | 0.002 | 5.579 eV |
| ▸ | S26 | A | 0.000 | 5.582 eV |
| ▸ | S27 | B | 0.001 | 5.612 eV |
| ▸ | S28 | B | 0.160 | 5.626 eV |
| ▸ | S29 | A | 0.000 | 5.647 eV |
| ▸ | S30 | B | 0.177 | 5.662 eV |
| ▸ | S31 | B | 0.073 | 5.744 eV |
| ▸ | S32 | B | 0.000 | 5.792 eV |
| ▸ | S33 | B | 0.000 | 5.808 eV |
| ▸ | S34 | A | 0.000 | 5.809 eV |
| ▸ | S35 | B | 0.002 | 5.814 eV |
| ▸ | S36 | A | 0.000 | 5.822 eV |
| ▸ | S37 | A | 0.000 | 5.873 eV |
| ▸ | S38 | B | 0.001 | 5.925 eV |
| ▸ | S39 | B | 0.003 | 5.956 eV |
| ▸ | S40 | A | 0.001 | 5.959 eV |
| ▸ | S41 | B | 0.033 | 6.013 eV |
| ▸ | S42 | B | 0.458 | 6.049 eV |
| ▸ | S43 | A | 0.000 | 6.097 eV |
| ▸ | S44 | A | 0.001 | 6.100 eV |
| ▸ | S45 | B | 0.092 | 6.102 eV |
| ▸ | S46 | B | 0.584 | 6.105 eV |
| ▸ | S47 | B | 0.009 | 6.117 eV |
| ▸ | S48 | A | 0.000 | 6.160 eV |
| ▸ | S49 | A | 0.139 | 6.173 eV |
| ▸ | S50 | B | 0.028 | 6.174 eV |
| ▸ | S51 | A | 0.000 | 6.189 eV |
| ▸ | S52 | A | 0.015 | 6.206 eV |
| ▸ | S53 | B | 0.002 | 6.212 eV |
| ▸ | S54 | B | 0.073 | 6.221 eV |
| ▸ | S55 | B | 0.252 | 6.222 eV |
| ▸ | S56 | A | 0.002 | 6.223 eV |
| ▸ | S57 | B | 0.009 | 6.302 eV |
| ▸ | S58 | B | 0.017 | 6.332 eV |
| ▸ | S59 | A | 0.000 | 6.335 eV |
| ▸ | S60 | B | 2.719 | 6.348 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -80877.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 15:50:44
Added 2026-09-15 09:40:04
Legacy ID None
System
Full Name 7,18-Bis(5-fluoro-1,3-benzothiazol-2-yl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Short Name CID146184020
PubChem CID 146184020
Formula C38H14F2N4O4S2
Mass 692.7 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2249 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix