TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.824 | 3.910 eV |
| ▸ | S2 | — | 0.966 | 3.995 eV |
| ▸ | S3 | — | 0.535 | 4.085 eV |
| ▸ | S4 | — | 0.714 | 4.142 eV |
| ▸ | S5 | — | 1.766 | 4.240 eV |
| ▸ | S6 | — | 0.027 | 4.539 eV |
| ▸ | S7 | — | 0.015 | 4.659 eV |
| ▸ | S8 | — | 0.207 | 4.715 eV |
| ▸ | S9 | — | 0.013 | 4.794 eV |
| ▸ | S10 | — | 0.138 | 4.814 eV |
| ▸ | S11 | — | 0.043 | 4.895 eV |
| ▸ | S12 | — | 0.003 | 4.976 eV |
| ▸ | S13 | — | 0.061 | 5.097 eV |
| ▸ | S14 | — | 0.046 | 5.148 eV |
| ▸ | S15 | — | 0.020 | 5.192 eV |
| ▸ | S16 | — | 0.387 | 5.249 eV |
| ▸ | S17 | — | 0.002 | 5.303 eV |
| ▸ | S18 | — | 0.005 | 5.321 eV |
| ▸ | S19 | — | 0.096 | 5.353 eV |
| ▸ | S20 | — | 0.127 | 5.397 eV |
| ▸ | S21 | — | 0.280 | 5.456 eV |
| ▸ | S22 | — | 0.066 | 5.491 eV |
| ▸ | S23 | — | 0.017 | 5.515 eV |
| ▸ | S24 | — | 0.030 | 5.541 eV |
| ▸ | S25 | — | 0.021 | 5.595 eV |
| ▸ | S26 | — | 0.019 | 5.640 eV |
| ▸ | S27 | — | 0.079 | 5.661 eV |
| ▸ | S28 | — | 0.003 | 5.689 eV |
| ▸ | S29 | — | 0.018 | 5.710 eV |
| ▸ | S30 | — | 0.009 | 5.753 eV |
| ▸ | S31 | — | 0.029 | 5.768 eV |
| ▸ | S32 | — | 0.022 | 5.809 eV |
| ▸ | S33 | — | 0.010 | 5.896 eV |
| ▸ | S34 | — | 0.021 | 5.919 eV |
| ▸ | S35 | — | 0.001 | 5.929 eV |
| ▸ | S36 | — | 0.009 | 6.039 eV |
| ▸ | S37 | — | 0.023 | 6.061 eV |
| ▸ | S38 | — | 0.003 | 6.078 eV |
| ▸ | S39 | — | 0.011 | 6.131 eV |
| ▸ | S40 | — | 0.006 | 6.150 eV |
| ▸ | S41 | — | 0.088 | 6.198 eV |
| ▸ | S42 | — | 0.016 | 6.200 eV |
| ▸ | S43 | — | 0.016 | 6.228 eV |
| ▸ | S44 | — | 0.225 | 6.284 eV |
| ▸ | S45 | — | 0.065 | 6.299 eV |
| ▸ | S46 | — | 0.043 | 6.334 eV |
| ▸ | S47 | — | 0.097 | 6.340 eV |
| ▸ | S48 | — | 0.321 | 6.358 eV |
| ▸ | S49 | — | 0.008 | 6.390 eV |
| ▸ | S50 | — | 0.002 | 6.434 eV |
| ▸ | S51 | — | 0.036 | 6.495 eV |
| ▸ | S52 | — | 0.046 | 6.527 eV |
| ▸ | S53 | — | 0.007 | 6.538 eV |
| ▸ | S54 | — | 0.005 | 6.562 eV |
| ▸ | S55 | — | 0.008 | 6.597 eV |
| ▸ | S56 | — | 0.014 | 6.603 eV |
| ▸ | S57 | — | 0.084 | 6.615 eV |
| ▸ | S58 | — | 0.226 | 6.633 eV |
| ▸ | S59 | — | 0.074 | 6.667 eV |
| ▸ | S60 | — | 0.032 | 6.689 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -108623.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 11:09:43
Added 2026-09-15 08:27:12
Legacy ID None
System
Full Name 5-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[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-nonaene
Short Name CID138554435
PubChem CID 138554435
Formula C34H13F3S6
Mass 670.8 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2166 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix