TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 2.797 | 3.406 eV |
| ▸ | S2 | Bu | 0.757 | 3.875 eV |
| ▸ | S3 | Ag | 0.000 | 3.993 eV |
| ▸ | S4 | Ag | 0.000 | 4.207 eV |
| ▸ | S5 | Bu | 0.164 | 4.459 eV |
| ▸ | S6 | Ag | 0.000 | 4.504 eV |
| ▸ | S7 | Bg | 0.000 | 4.581 eV |
| ▸ | S8 | Ag | 0.000 | 4.582 eV |
| ▸ | S9 | Au | 0.000 | 4.600 eV |
| ▸ | S10 | Bu | 0.503 | 4.673 eV |
| ▸ | S11 | Ag | 0.000 | 4.723 eV |
| ▸ | S12 | Bg | 0.000 | 4.852 eV |
| ▸ | S13 | Bu | 0.345 | 4.922 eV |
| ▸ | S14 | Bu | 0.266 | 4.997 eV |
| ▸ | S15 | Au | 0.001 | 5.086 eV |
| ▸ | S16 | Bg | 0.000 | 5.118 eV |
| ▸ | S17 | Bu | 0.004 | 5.127 eV |
| ▸ | S18 | Ag | 0.000 | 5.209 eV |
| ▸ | S19 | Ag | 0.000 | 5.216 eV |
| ▸ | S20 | Bg | 0.000 | 5.242 eV |
| ▸ | S21 | Au | 0.000 | 5.248 eV |
| ▸ | S22 | Bu | 0.134 | 5.363 eV |
| ▸ | S23 | Ag | 0.000 | 5.386 eV |
| ▸ | S24 | Au | 0.000 | 5.404 eV |
| ▸ | S25 | Bu | 0.260 | 5.438 eV |
| ▸ | S26 | Ag | 0.000 | 5.563 eV |
| ▸ | S27 | Bu | 0.652 | 5.622 eV |
| ▸ | S28 | Bu | 0.121 | 5.647 eV |
| ▸ | S29 | Bg | 0.000 | 5.683 eV |
| ▸ | S30 | Ag | 0.000 | 5.699 eV |
| ▸ | S31 | Bu | 0.422 | 5.739 eV |
| ▸ | S32 | Ag | 0.000 | 5.751 eV |
| ▸ | S33 | Bu | 0.285 | 5.851 eV |
| ▸ | S34 | Ag | 0.000 | 5.856 eV |
| ▸ | S35 | Ag | 0.000 | 6.032 eV |
| ▸ | S36 | Au | 0.000 | 6.049 eV |
| ▸ | S37 | Bu | 0.153 | 6.097 eV |
| ▸ | S38 | Ag | 0.000 | 6.129 eV |
| ▸ | S39 | Bu | 0.274 | 6.153 eV |
| ▸ | S40 | Ag | 0.000 | 6.222 eV |
| ▸ | S41 | Bu | 0.102 | 6.231 eV |
| ▸ | S42 | Ag | 0.000 | 6.261 eV |
| ▸ | S43 | Bg | 0.000 | 6.275 eV |
| ▸ | S44 | Au | 0.000 | 6.281 eV |
| ▸ | S45 | Bu | 0.154 | 6.309 eV |
| ▸ | S46 | Au | 0.002 | 6.353 eV |
| ▸ | S47 | Bg | 0.000 | 6.377 eV |
| ▸ | S48 | Ag | 0.000 | 6.382 eV |
| ▸ | S49 | Bu | 0.168 | 6.386 eV |
| ▸ | S50 | Au | 0.000 | 6.409 eV |
| ▸ | S51 | Bg | 0.000 | 6.462 eV |
| ▸ | S52 | Bu | 0.007 | 6.479 eV |
| ▸ | S53 | Ag | 0.000 | 6.512 eV |
| ▸ | S54 | Bu | 0.448 | 6.520 eV |
| ▸ | S55 | Ag | 0.000 | 6.540 eV |
| ▸ | S56 | Ag | 0.000 | 6.556 eV |
| ▸ | S57 | Bu | 0.530 | 6.604 eV |
| ▸ | S58 | Bg | 0.000 | 6.652 eV |
| ▸ | S59 | Ag | 0.000 | 6.671 eV |
| ▸ | S60 | Au | 0.001 | 6.672 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -111324.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 12:51:51
Added 2026-09-15 08:25:18
Legacy ID None
System
Full Name 7,18-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-2-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-nonaene
Short Name CID138554433
PubChem CID 138554433
Formula C34H12F4S6
Mass 688.8 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2164 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix