TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.797 | 3.365 eV |
| ▸ | S2 | B | 0.713 | 3.836 eV |
| ▸ | S3 | A | 0.000 | 4.055 eV |
| ▸ | S4 | B | 2.741 | 4.310 eV |
| ▸ | S5 | B | 0.234 | 4.478 eV |
| ▸ | S6 | A | 0.000 | 4.535 eV |
| ▸ | S7 | A | 0.000 | 4.599 eV |
| ▸ | S8 | A | 0.000 | 4.779 eV |
| ▸ | S9 | B | 0.001 | 4.795 eV |
| ▸ | S10 | A | 0.000 | 4.930 eV |
| ▸ | S11 | B | 0.548 | 5.007 eV |
| ▸ | S12 | A | 0.000 | 5.093 eV |
| ▸ | S13 | B | 0.028 | 5.207 eV |
| ▸ | S14 | A | 0.002 | 5.223 eV |
| ▸ | S15 | B | 0.172 | 5.236 eV |
| ▸ | S16 | A | 0.000 | 5.353 eV |
| ▸ | S17 | A | 0.001 | 5.393 eV |
| ▸ | S18 | B | 0.007 | 5.398 eV |
| ▸ | S19 | B | 0.403 | 5.461 eV |
| ▸ | S20 | A | 0.000 | 5.499 eV |
| ▸ | S21 | B | 0.218 | 5.500 eV |
| ▸ | S22 | B | 0.005 | 5.577 eV |
| ▸ | S23 | A | 0.000 | 5.584 eV |
| ▸ | S24 | B | 0.058 | 5.721 eV |
| ▸ | S25 | A | 0.001 | 5.735 eV |
| ▸ | S26 | B | 0.004 | 5.763 eV |
| ▸ | S27 | A | 0.000 | 5.766 eV |
| ▸ | S28 | A | 0.001 | 5.852 eV |
| ▸ | S29 | B | 1.124 | 5.943 eV |
| ▸ | S30 | A | 0.003 | 5.952 eV |
| ▸ | S31 | B | 0.164 | 6.015 eV |
| ▸ | S32 | B | 0.184 | 6.045 eV |
| ▸ | S33 | A | 0.019 | 6.068 eV |
| ▸ | S34 | B | 0.330 | 6.077 eV |
| ▸ | S35 | A | 0.001 | 6.151 eV |
| ▸ | S36 | A | 0.000 | 6.173 eV |
| ▸ | S37 | B | 0.008 | 6.173 eV |
| ▸ | S38 | B | 0.034 | 6.227 eV |
| ▸ | S39 | A | 0.004 | 6.242 eV |
| ▸ | S40 | B | 0.297 | 6.255 eV |
| ▸ | S41 | A | 0.000 | 6.286 eV |
| ▸ | S42 | A | 0.003 | 6.315 eV |
| ▸ | S43 | B | 0.027 | 6.381 eV |
| ▸ | S44 | A | 0.001 | 6.428 eV |
| ▸ | S45 | B | 0.041 | 6.438 eV |
| ▸ | S46 | A | 0.000 | 6.440 eV |
| ▸ | S47 | A | 0.001 | 6.467 eV |
| ▸ | S48 | A | 0.000 | 6.490 eV |
| ▸ | S49 | B | 0.007 | 6.546 eV |
| ▸ | S50 | B | 0.000 | 6.581 eV |
| ▸ | S51 | B | 0.029 | 6.603 eV |
| ▸ | S52 | A | 0.000 | 6.610 eV |
| ▸ | S53 | B | 0.027 | 6.622 eV |
| ▸ | S54 | B | 0.188 | 6.641 eV |
| ▸ | S55 | A | 0.000 | 6.669 eV |
| ▸ | S56 | A | 0.010 | 6.702 eV |
| ▸ | S57 | B | 0.006 | 6.711 eV |
| ▸ | S58 | A | 0.001 | 6.723 eV |
| ▸ | S59 | B | 0.178 | 6.723 eV |
| ▸ | S60 | B | 0.002 | 6.758 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88463.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:25:40
Added 2026-09-15 07:59:17
Legacy ID None
System
Full Name 8,23-Bis(3-fluorophenyl)-5,13,20,28-tetrathiaoctacyclo[14.14.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{18,29}.0^{19,27}.0^{21,26}]triaconta-1,3(14),4(12),6(11),7,9,15,17,19(27),21(26),22,24,29-tridecaene
Short Name CID118283402
PubChem CID 118283402
Formula C38H18F2S4
Mass 640.8 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2138 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix