TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.007 | 3.103 eV |
| ▸ | S2 | A' | 0.099 | 3.548 eV |
| ▸ | S3 | A' | 0.280 | 3.617 eV |
| ▸ | S4 | A' | 0.320 | 4.323 eV |
| ▸ | S5 | A' | 0.465 | 4.386 eV |
| ▸ | S6 | A' | 0.124 | 4.463 eV |
| ▸ | S7 | A' | 0.578 | 4.679 eV |
| ▸ | S8 | A' | 0.341 | 4.793 eV |
| ▸ | S9 | A' | 0.161 | 4.852 eV |
| ▸ | S10 | A' | 0.060 | 4.950 eV |
| ▸ | S11 | A' | 0.027 | 5.053 eV |
| ▸ | S12 | A' | 0.216 | 5.064 eV |
| ▸ | S13 | A' | 0.934 | 5.118 eV |
| ▸ | S14 | A' | 0.029 | 5.254 eV |
| ▸ | S15 | A" | 0.000 | 5.265 eV |
| ▸ | S16 | A' | 0.082 | 5.322 eV |
| ▸ | S17 | A' | 0.019 | 5.350 eV |
| ▸ | S18 | A' | 0.013 | 5.496 eV |
| ▸ | S19 | A' | 0.006 | 5.555 eV |
| ▸ | S20 | A' | 0.092 | 5.601 eV |
| ▸ | S21 | A' | 0.140 | 5.700 eV |
| ▸ | S22 | A' | 0.099 | 5.713 eV |
| ▸ | S23 | A" | 0.001 | 5.820 eV |
| ▸ | S24 | A' | 0.302 | 5.847 eV |
| ▸ | S25 | A' | 0.114 | 5.900 eV |
| ▸ | S26 | A' | 0.018 | 5.921 eV |
| ▸ | S27 | A" | 0.000 | 5.986 eV |
| ▸ | S28 | A' | 0.041 | 5.997 eV |
| ▸ | S29 | A' | 0.044 | 6.028 eV |
| ▸ | S30 | A' | 0.281 | 6.068 eV |
| ▸ | S31 | A' | 0.328 | 6.159 eV |
| ▸ | S32 | A" | 0.000 | 6.180 eV |
| ▸ | S33 | A' | 0.062 | 6.249 eV |
| ▸ | S34 | A' | 0.022 | 6.284 eV |
| ▸ | S35 | A' | 0.047 | 6.328 eV |
| ▸ | S36 | A' | 0.007 | 6.340 eV |
| ▸ | S37 | A" | 0.000 | 6.363 eV |
| ▸ | S38 | A' | 0.060 | 6.444 eV |
| ▸ | S39 | A" | 0.005 | 6.514 eV |
| ▸ | S40 | A' | 0.035 | 6.531 eV |
| ▸ | S41 | A' | 0.053 | 6.608 eV |
| ▸ | S42 | A' | 0.704 | 6.641 eV |
| ▸ | S43 | A' | 0.122 | 6.660 eV |
| ▸ | S44 | A" | 0.000 | 6.663 eV |
| ▸ | S45 | A' | 0.162 | 6.746 eV |
| ▸ | S46 | A" | 0.000 | 6.810 eV |
| ▸ | S47 | A" | 0.000 | 6.815 eV |
| ▸ | S48 | A' | 0.040 | 6.824 eV |
| ▸ | S49 | A' | 0.162 | 6.861 eV |
| ▸ | S50 | A' | 0.024 | 6.875 eV |
| ▸ | S51 | A" | 0.000 | 6.906 eV |
| ▸ | S52 | A" | 0.000 | 6.914 eV |
| ▸ | S53 | A' | 0.014 | 6.931 eV |
| ▸ | S54 | A' | 0.087 | 6.991 eV |
| ▸ | S55 | A' | 0.653 | 7.036 eV |
| ▸ | S56 | A" | 0.000 | 7.049 eV |
| ▸ | S57 | A' | 0.361 | 7.078 eV |
| ▸ | S58 | A' | 0.133 | 7.111 eV |
| ▸ | S59 | A" | 0.000 | 7.168 eV |
| ▸ | S60 | A" | 0.004 | 7.213 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -55039.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:11:54
Added 2026-09-15 09:44:30
Legacy ID None
System
Full Name 4,5,6,7-Tetrafluoro-9-thiadecacyclo[23.7.1.0^{2,10}.0^{3,8}.0^{11,32}.0^{13,30}.0^{16,29}.0^{19,28}.0^{22,27}.0^{26,31}]tritriaconta-1(32),2(10),3,5,7,11,13(30),14,16(29),17,19(28),20,22(27),23,25(33),26(31)-hexadecaene
Short Name CID152914048
PubChem CID 152914048
Formula C32H10F4S
Mass 502.5 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 |
|---|---|---|---|---|---|---|---|
| 2254 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix