TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.117 | 2.873 eV |
| ▸ | S2 | A' | 0.002 | 3.648 eV |
| ▸ | S3 | A' | 0.020 | 4.058 eV |
| ▸ | S4 | A' | 0.014 | 4.360 eV |
| ▸ | S5 | A" | 0.000 | 4.692 eV |
| ▸ | S6 | A' | 2.193 | 4.930 eV |
| ▸ | S7 | A' | 2.086 | 5.028 eV |
| ▸ | S8 | A' | 0.512 | 5.099 eV |
| ▸ | S9 | A' | 0.018 | 5.251 eV |
| ▸ | S10 | A' | 0.008 | 5.498 eV |
| ▸ | S11 | A' | 0.171 | 5.778 eV |
| ▸ | S12 | A' | 0.020 | 5.876 eV |
| ▸ | S13 | A' | 0.002 | 5.961 eV |
| ▸ | S14 | A' | 0.057 | 6.088 eV |
| ▸ | S15 | A" | 0.000 | 6.118 eV |
| ▸ | S16 | A" | 0.000 | 6.168 eV |
| ▸ | S17 | A' | 0.013 | 6.206 eV |
| ▸ | S18 | A" | 0.000 | 6.228 eV |
| ▸ | S19 | A" | 0.000 | 6.320 eV |
| ▸ | S20 | A' | 0.234 | 6.406 eV |
| ▸ | S21 | A' | 0.064 | 6.505 eV |
| ▸ | S22 | A" | 0.000 | 6.507 eV |
| ▸ | S23 | A" | 0.000 | 6.522 eV |
| ▸ | S24 | A" | 0.000 | 6.606 eV |
| ▸ | S25 | A' | 0.021 | 6.610 eV |
| ▸ | S26 | A" | 0.000 | 6.679 eV |
| ▸ | S27 | A" | 0.000 | 6.712 eV |
| ▸ | S28 | A" | 0.000 | 6.772 eV |
| ▸ | S29 | A' | 0.037 | 6.854 eV |
| ▸ | S30 | A' | 0.013 | 6.901 eV |
| ▸ | S31 | A' | 0.004 | 6.943 eV |
| ▸ | S32 | A' | 0.013 | 6.993 eV |
| ▸ | S33 | A' | 0.030 | 7.095 eV |
| ▸ | S34 | A" | 0.000 | 7.147 eV |
| ▸ | S35 | A" | 0.000 | 7.191 eV |
| ▸ | S36 | A" | 0.000 | 7.218 eV |
| ▸ | S37 | A' | 0.015 | 7.251 eV |
| ▸ | S38 | A' | 0.004 | 7.294 eV |
| ▸ | S39 | A' | 0.090 | 7.345 eV |
| ▸ | S40 | A" | 0.000 | 7.451 eV |
| ▸ | S41 | A' | 0.027 | 7.483 eV |
| ▸ | S42 | A" | 0.000 | 7.510 eV |
| ▸ | S43 | A' | 0.025 | 7.629 eV |
| ▸ | S44 | A" | 0.002 | 7.634 eV |
| ▸ | S45 | A" | 0.002 | 7.652 eV |
| ▸ | S46 | A' | 0.096 | 7.693 eV |
| ▸ | S47 | A" | 0.003 | 7.732 eV |
| ▸ | S48 | A' | 0.019 | 7.784 eV |
| ▸ | S49 | A" | 0.000 | 7.853 eV |
| ▸ | S50 | A" | 0.001 | 7.867 eV |
| ▸ | S51 | A" | 0.000 | 7.884 eV |
| ▸ | S52 | A" | 0.000 | 7.908 eV |
| ▸ | S53 | A' | 0.028 | 7.946 eV |
| ▸ | S54 | A' | 0.003 | 7.962 eV |
| ▸ | S55 | A" | 0.001 | 7.993 eV |
| ▸ | S56 | A" | 0.000 | 8.010 eV |
| ▸ | S57 | A' | 0.044 | 8.133 eV |
| ▸ | S58 | A" | 0.015 | 8.133 eV |
| ▸ | S59 | A" | 0.001 | 8.177 eV |
| ▸ | S60 | A" | 0.001 | 8.190 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -34459.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:33:32
Added 2026-09-10 20:26:50
Legacy ID None
System
Full Name 7-Fluoro-6-thiapentacyclo[11.8.0.0^{3,11}.0^{5,9}.0^{15,20}]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
Short Name CID101464261
PubChem CID 101464261
Formula C20H11FS
Mass 302.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1455 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix