TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.199 | 3.908 eV |
| ▸ | S2 | A' | 0.123 | 4.221 eV |
| ▸ | S3 | A' | 0.265 | 4.609 eV |
| ▸ | S4 | A" | 0.000 | 4.814 eV |
| ▸ | S5 | A' | 0.432 | 4.817 eV |
| ▸ | S6 | A' | 0.771 | 5.175 eV |
| ▸ | S7 | A' | 0.148 | 5.331 eV |
| ▸ | S8 | A" | 0.000 | 5.419 eV |
| ▸ | S9 | A' | 0.038 | 5.611 eV |
| ▸ | S10 | A" | 0.000 | 5.709 eV |
| ▸ | S11 | A' | 0.094 | 5.769 eV |
| ▸ | S12 | A' | 0.143 | 5.788 eV |
| ▸ | S13 | A' | 0.091 | 6.059 eV |
| ▸ | S14 | A' | 1.179 | 6.065 eV |
| ▸ | S15 | A' | 0.136 | 6.213 eV |
| ▸ | S16 | A" | 0.000 | 6.214 eV |
| ▸ | S17 | A' | 0.036 | 6.402 eV |
| ▸ | S18 | A' | 0.007 | 6.556 eV |
| ▸ | S19 | A' | 0.363 | 6.573 eV |
| ▸ | S20 | A" | 0.000 | 6.590 eV |
| ▸ | S21 | A' | 0.148 | 6.735 eV |
| ▸ | S22 | A" | 0.001 | 6.774 eV |
| ▸ | S23 | A' | 0.024 | 6.813 eV |
| ▸ | S24 | A" | 0.000 | 6.919 eV |
| ▸ | S25 | A' | 0.003 | 6.938 eV |
| ▸ | S26 | A" | 0.000 | 6.955 eV |
| ▸ | S27 | A" | 0.005 | 7.067 eV |
| ▸ | S28 | A" | 0.002 | 7.103 eV |
| ▸ | S29 | A' | 0.027 | 7.112 eV |
| ▸ | S30 | A' | 0.114 | 7.184 eV |
| ▸ | S31 | A" | 0.007 | 7.204 eV |
| ▸ | S32 | A' | 0.290 | 7.236 eV |
| ▸ | S33 | A" | 0.001 | 7.279 eV |
| ▸ | S34 | A" | 0.001 | 7.307 eV |
| ▸ | S35 | A" | 0.000 | 7.328 eV |
| ▸ | S36 | A' | 0.018 | 7.360 eV |
| ▸ | S37 | A" | 0.001 | 7.392 eV |
| ▸ | S38 | A' | 0.245 | 7.419 eV |
| ▸ | S39 | A" | 0.000 | 7.464 eV |
| ▸ | S40 | A' | 0.029 | 7.533 eV |
| ▸ | S41 | A" | 0.002 | 7.581 eV |
| ▸ | S42 | A' | 0.014 | 7.598 eV |
| ▸ | S43 | A" | 0.003 | 7.644 eV |
| ▸ | S44 | A' | 0.017 | 7.673 eV |
| ▸ | S45 | A" | 0.000 | 7.700 eV |
| ▸ | S46 | A" | 0.000 | 7.731 eV |
| ▸ | S47 | A' | 0.112 | 7.794 eV |
| ▸ | S48 | A" | 0.001 | 7.808 eV |
| ▸ | S49 | A" | 0.001 | 7.850 eV |
| ▸ | S50 | A" | 0.000 | 7.866 eV |
| ▸ | S51 | A' | 0.057 | 7.895 eV |
| ▸ | S52 | A" | 0.001 | 7.926 eV |
| ▸ | S53 | A' | 0.328 | 7.944 eV |
| ▸ | S54 | A" | 0.000 | 7.955 eV |
| ▸ | S55 | A" | 0.000 | 7.988 eV |
| ▸ | S56 | A" | 0.007 | 8.038 eV |
| ▸ | S57 | A" | 0.002 | 8.071 eV |
| ▸ | S58 | A" | 0.000 | 8.161 eV |
| ▸ | S59 | A' | 0.004 | 8.194 eV |
| ▸ | S60 | A" | 0.003 | 8.226 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45891.06
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:04:54
Added 2026-09-10 20:31:36
Legacy ID None
System
Full Name 6,7-Difluoro-3,11-dithiapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(20),2(10),4,6,8,12,14,16,18-nonaene
Short Name CID118333926
PubChem CID 118333926
Formula C18H8F2S2
Mass 326.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1472 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix