TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.039 | 3.979 eV |
| ▸ | S2 | — | 0.160 | 4.071 eV |
| ▸ | S3 | — | 0.240 | 4.180 eV |
| ▸ | S4 | — | 1.221 | 4.329 eV |
| ▸ | S5 | — | 2.954 | 4.418 eV |
| ▸ | S6 | — | 0.000 | 4.785 eV |
| ▸ | S7 | — | 0.096 | 4.854 eV |
| ▸ | S8 | — | 0.010 | 4.909 eV |
| ▸ | S9 | — | 0.040 | 5.009 eV |
| ▸ | S10 | — | 0.001 | 5.032 eV |
| ▸ | S11 | — | 0.014 | 5.052 eV |
| ▸ | S12 | — | 0.038 | 5.230 eV |
| ▸ | S13 | — | 0.061 | 5.274 eV |
| ▸ | S14 | — | 0.033 | 5.315 eV |
| ▸ | S15 | — | 0.206 | 5.421 eV |
| ▸ | S16 | — | 0.005 | 5.429 eV |
| ▸ | S17 | — | 0.041 | 5.470 eV |
| ▸ | S18 | — | 0.026 | 5.557 eV |
| ▸ | S19 | — | 0.001 | 5.600 eV |
| ▸ | S20 | — | 0.218 | 5.683 eV |
| ▸ | S21 | — | 0.024 | 5.745 eV |
| ▸ | S22 | — | 0.019 | 5.813 eV |
| ▸ | S23 | — | 0.047 | 5.834 eV |
| ▸ | S24 | — | 0.023 | 5.853 eV |
| ▸ | S25 | — | 0.009 | 5.885 eV |
| ▸ | S26 | — | 0.058 | 5.934 eV |
| ▸ | S27 | — | 0.100 | 5.986 eV |
| ▸ | S28 | — | 0.039 | 6.019 eV |
| ▸ | S29 | — | 0.047 | 6.066 eV |
| ▸ | S30 | — | 0.033 | 6.112 eV |
| ▸ | S31 | — | 0.026 | 6.139 eV |
| ▸ | S32 | — | 0.009 | 6.196 eV |
| ▸ | S33 | — | 0.050 | 6.267 eV |
| ▸ | S34 | — | 0.078 | 6.294 eV |
| ▸ | S35 | — | 0.206 | 6.308 eV |
| ▸ | S36 | — | 0.027 | 6.345 eV |
| ▸ | S37 | — | 0.042 | 6.412 eV |
| ▸ | S38 | — | 0.002 | 6.450 eV |
| ▸ | S39 | — | 0.008 | 6.461 eV |
| ▸ | S40 | — | 0.013 | 6.520 eV |
| ▸ | S41 | — | 0.007 | 6.572 eV |
| ▸ | S42 | — | 0.009 | 6.589 eV |
| ▸ | S43 | — | 0.014 | 6.654 eV |
| ▸ | S44 | — | 0.035 | 6.689 eV |
| ▸ | S45 | — | 0.082 | 6.729 eV |
| ▸ | S46 | — | 0.262 | 6.762 eV |
| ▸ | S47 | — | 0.036 | 6.789 eV |
| ▸ | S48 | — | 0.010 | 6.811 eV |
| ▸ | S49 | — | 0.094 | 6.829 eV |
| ▸ | S50 | — | 0.039 | 6.882 eV |
| ▸ | S51 | — | 0.019 | 6.903 eV |
| ▸ | S52 | — | 0.031 | 6.929 eV |
| ▸ | S53 | — | 0.001 | 6.963 eV |
| ▸ | S54 | — | 0.035 | 6.989 eV |
| ▸ | S55 | — | 0.008 | 7.000 eV |
| ▸ | S56 | — | 0.006 | 7.019 eV |
| ▸ | S57 | — | 0.007 | 7.032 eV |
| ▸ | S58 | — | 0.122 | 7.055 eV |
| ▸ | S59 | — | 0.020 | 7.063 eV |
| ▸ | S60 | — | 0.042 | 7.081 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -84944.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 03:45:25
Added 2026-09-15 08:02:02
Legacy ID None
System
Full Name 6-(4-Methylphenyl)-17-[4-(trifluoromethyl)phenyl]-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 CID124146842
PubChem CID 124146842
Formula C32H17F3S4
Mass 586.7 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2141 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix