TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.043 | 4.007 eV |
| ▸ | S2 | B | 0.186 | 4.086 eV |
| ▸ | S3 | A | 0.000 | 4.126 eV |
| ▸ | S4 | A | 0.000 | 4.366 eV |
| ▸ | S5 | B | 4.398 | 4.392 eV |
| ▸ | S6 | B | 0.004 | 4.789 eV |
| ▸ | S7 | B | 0.116 | 4.844 eV |
| ▸ | S8 | A | 0.000 | 4.887 eV |
| ▸ | S9 | A | 0.000 | 5.029 eV |
| ▸ | S10 | B | 0.050 | 5.096 eV |
| ▸ | S11 | A | 0.000 | 5.133 eV |
| ▸ | S12 | B | 0.098 | 5.212 eV |
| ▸ | S13 | A | 0.000 | 5.232 eV |
| ▸ | S14 | B | 0.012 | 5.337 eV |
| ▸ | S15 | A | 0.000 | 5.404 eV |
| ▸ | S16 | B | 0.148 | 5.490 eV |
| ▸ | S17 | A | 0.000 | 5.527 eV |
| ▸ | S18 | B | 0.018 | 5.597 eV |
| ▸ | S19 | A | 0.000 | 5.625 eV |
| ▸ | S20 | B | 0.199 | 5.678 eV |
| ▸ | S21 | A | 0.002 | 5.796 eV |
| ▸ | S22 | A | 0.002 | 5.830 eV |
| ▸ | S23 | B | 0.040 | 5.850 eV |
| ▸ | S24 | A | 0.000 | 5.879 eV |
| ▸ | S25 | B | 0.112 | 5.938 eV |
| ▸ | S26 | B | 0.056 | 5.965 eV |
| ▸ | S27 | A | 0.007 | 6.015 eV |
| ▸ | S28 | B | 0.020 | 6.051 eV |
| ▸ | S29 | A | 0.000 | 6.083 eV |
| ▸ | S30 | B | 0.066 | 6.136 eV |
| ▸ | S31 | A | 0.000 | 6.169 eV |
| ▸ | S32 | A | 0.002 | 6.246 eV |
| ▸ | S33 | A | 0.000 | 6.278 eV |
| ▸ | S34 | B | 0.475 | 6.312 eV |
| ▸ | S35 | A | 0.002 | 6.410 eV |
| ▸ | S36 | B | 0.109 | 6.412 eV |
| ▸ | S37 | A | 0.016 | 6.441 eV |
| ▸ | S38 | B | 0.014 | 6.490 eV |
| ▸ | S39 | B | 0.045 | 6.531 eV |
| ▸ | S40 | B | 0.017 | 6.600 eV |
| ▸ | S41 | A | 0.000 | 6.610 eV |
| ▸ | S42 | A | 0.000 | 6.677 eV |
| ▸ | S43 | A | 0.001 | 6.748 eV |
| ▸ | S44 | B | 0.032 | 6.753 eV |
| ▸ | S45 | B | 0.390 | 6.797 eV |
| ▸ | S46 | A | 0.002 | 6.836 eV |
| ▸ | S47 | B | 0.002 | 6.864 eV |
| ▸ | S48 | B | 0.003 | 6.886 eV |
| ▸ | S49 | A | 0.001 | 6.914 eV |
| ▸ | S50 | B | 0.026 | 6.918 eV |
| ▸ | S51 | A | 0.008 | 6.947 eV |
| ▸ | S52 | A | 0.001 | 6.986 eV |
| ▸ | S53 | B | 0.207 | 7.000 eV |
| ▸ | S54 | A | 0.000 | 7.003 eV |
| ▸ | S55 | B | 0.036 | 7.022 eV |
| ▸ | S56 | B | 0.043 | 7.071 eV |
| ▸ | S57 | A | 0.000 | 7.081 eV |
| ▸ | S58 | B | 0.006 | 7.123 eV |
| ▸ | S59 | A | 0.001 | 7.153 eV |
| ▸ | S60 | B | 0.043 | 7.164 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -80103.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:43:21
Added 2026-09-15 08:54:26
Legacy ID None
System
Full Name 6,17-Bis(2-fluorophenyl)-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 CID138554882
PubChem CID 138554882
Formula C30H14F2S4
Mass 540.7 u
Point Group C2
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2198 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix