TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.012 | 3.482 eV |
| ▸ | S2 | A' | 0.076 | 3.658 eV |
| ▸ | S3 | A' | 0.571 | 4.259 eV |
| ▸ | S4 | A' | 0.130 | 4.354 eV |
| ▸ | S5 | A' | 1.156 | 4.509 eV |
| ▸ | S6 | A' | 0.906 | 4.548 eV |
| ▸ | S7 | A' | 0.068 | 4.722 eV |
| ▸ | S8 | A' | 0.087 | 4.769 eV |
| ▸ | S9 | A' | 0.263 | 4.836 eV |
| ▸ | S10 | A' | 0.088 | 4.872 eV |
| ▸ | S11 | A' | 0.068 | 5.073 eV |
| ▸ | S12 | A' | 0.021 | 5.097 eV |
| ▸ | S13 | A' | 0.024 | 5.159 eV |
| ▸ | S14 | A' | 0.040 | 5.203 eV |
| ▸ | S15 | A' | 0.090 | 5.246 eV |
| ▸ | S16 | A" | 0.000 | 5.376 eV |
| ▸ | S17 | A' | 0.552 | 5.376 eV |
| ▸ | S18 | A' | 0.025 | 5.405 eV |
| ▸ | S19 | A' | 0.013 | 5.505 eV |
| ▸ | S20 | A' | 0.016 | 5.547 eV |
| ▸ | S21 | A' | 0.029 | 5.664 eV |
| ▸ | S22 | A' | 0.233 | 5.776 eV |
| ▸ | S23 | A' | 0.043 | 5.791 eV |
| ▸ | S24 | A" | 0.000 | 5.869 eV |
| ▸ | S25 | A' | 0.053 | 5.891 eV |
| ▸ | S26 | A' | 0.039 | 5.920 eV |
| ▸ | S27 | A' | 0.013 | 5.937 eV |
| ▸ | S28 | A" | 0.001 | 6.055 eV |
| ▸ | S29 | A' | 0.573 | 6.060 eV |
| ▸ | S30 | A' | 0.093 | 6.067 eV |
| ▸ | S31 | A' | 0.013 | 6.091 eV |
| ▸ | S32 | A' | 0.007 | 6.153 eV |
| ▸ | S33 | A' | 0.076 | 6.221 eV |
| ▸ | S34 | A' | 0.645 | 6.249 eV |
| ▸ | S35 | A' | 0.231 | 6.313 eV |
| ▸ | S36 | A' | 0.229 | 6.362 eV |
| ▸ | S37 | A' | 0.015 | 6.396 eV |
| ▸ | S38 | A' | 0.190 | 6.449 eV |
| ▸ | S39 | A" | 0.000 | 6.476 eV |
| ▸ | S40 | A" | 0.003 | 6.496 eV |
| ▸ | S41 | A' | 0.168 | 6.522 eV |
| ▸ | S42 | A" | 0.000 | 6.537 eV |
| ▸ | S43 | A' | 0.013 | 6.539 eV |
| ▸ | S44 | A' | 0.115 | 6.630 eV |
| ▸ | S45 | A' | 0.056 | 6.653 eV |
| ▸ | S46 | A' | 0.004 | 6.688 eV |
| ▸ | S47 | A" | 0.000 | 6.688 eV |
| ▸ | S48 | A' | 0.026 | 6.772 eV |
| ▸ | S49 | A' | 0.032 | 6.802 eV |
| ▸ | S50 | A" | 0.000 | 6.830 eV |
| ▸ | S51 | A' | 0.032 | 6.845 eV |
| ▸ | S52 | A' | 0.549 | 6.854 eV |
| ▸ | S53 | A' | 0.012 | 6.879 eV |
| ▸ | S54 | A' | 0.025 | 6.944 eV |
| ▸ | S55 | A' | 0.133 | 6.979 eV |
| ▸ | S56 | A' | 0.441 | 6.990 eV |
| ▸ | S57 | A" | 0.000 | 7.006 eV |
| ▸ | S58 | A" | 0.000 | 7.035 eV |
| ▸ | S59 | A' | 0.127 | 7.055 eV |
| ▸ | S60 | A" | 0.001 | 7.082 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57146.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:33:01
Added 2026-09-15 09:43:05
Legacy ID None
System
Full Name 4,5,6,7-Tetrafluoro-9-thiadecacyclo[25.6.2.0^{2,10}.0^{3,8}.0^{11,32}.0^{14,31}.0^{17,30}.0^{18,23}.0^{24,29}.0^{28,33}]pentatriaconta-1(33),2(10),3,5,7,11(32),12,14(31),15,17(30),18,20,22,24(29),25,27,34-heptadecaene
Short Name CID148456540
PubChem CID 148456540
Formula C34H12F4S
Mass 528.5 u
Point Group Cs
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2252 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix