TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.210 | 3.302 eV |
| ▸ | S2 | — | 0.399 | 3.758 eV |
| ▸ | S3 | — | 0.268 | 3.793 eV |
| ▸ | S4 | — | 0.255 | 3.905 eV |
| ▸ | S5 | — | 0.453 | 4.073 eV |
| ▸ | S6 | — | 1.638 | 4.171 eV |
| ▸ | S7 | — | 0.010 | 4.484 eV |
| ▸ | S8 | — | 0.438 | 4.506 eV |
| ▸ | S9 | — | 0.479 | 4.542 eV |
| ▸ | S10 | — | 0.037 | 4.625 eV |
| ▸ | S11 | — | 0.113 | 4.787 eV |
| ▸ | S12 | — | 0.016 | 4.928 eV |
| ▸ | S13 | — | 0.010 | 4.939 eV |
| ▸ | S14 | — | 0.002 | 5.034 eV |
| ▸ | S15 | — | 0.008 | 5.048 eV |
| ▸ | S16 | — | 0.057 | 5.106 eV |
| ▸ | S17 | — | 0.011 | 5.139 eV |
| ▸ | S18 | — | 0.019 | 5.166 eV |
| ▸ | S19 | — | 0.021 | 5.247 eV |
| ▸ | S20 | — | 0.025 | 5.272 eV |
| ▸ | S21 | — | 0.032 | 5.332 eV |
| ▸ | S22 | — | 0.093 | 5.434 eV |
| ▸ | S23 | — | 0.016 | 5.514 eV |
| ▸ | S24 | — | 0.007 | 5.568 eV |
| ▸ | S25 | — | 0.007 | 5.584 eV |
| ▸ | S26 | — | 0.004 | 5.602 eV |
| ▸ | S27 | — | 0.002 | 5.653 eV |
| ▸ | S28 | — | 0.004 | 5.657 eV |
| ▸ | S29 | — | 0.039 | 5.667 eV |
| ▸ | S30 | — | 0.037 | 5.686 eV |
| ▸ | S31 | — | 0.003 | 5.742 eV |
| ▸ | S32 | — | 0.014 | 5.788 eV |
| ▸ | S33 | — | 0.021 | 5.823 eV |
| ▸ | S34 | — | 0.043 | 5.848 eV |
| ▸ | S35 | — | 0.038 | 5.865 eV |
| ▸ | S36 | — | 0.061 | 5.891 eV |
| ▸ | S37 | — | 0.007 | 5.993 eV |
| ▸ | S38 | — | 0.051 | 6.011 eV |
| ▸ | S39 | — | 0.009 | 6.045 eV |
| ▸ | S40 | — | 0.040 | 6.072 eV |
| ▸ | S41 | — | 0.087 | 6.142 eV |
| ▸ | S42 | — | 0.023 | 6.169 eV |
| ▸ | S43 | — | 0.021 | 6.202 eV |
| ▸ | S44 | — | 0.027 | 6.227 eV |
| ▸ | S45 | — | 0.003 | 6.266 eV |
| ▸ | S46 | — | 0.083 | 6.300 eV |
| ▸ | S47 | — | 0.003 | 6.325 eV |
| ▸ | S48 | — | 0.041 | 6.337 eV |
| ▸ | S49 | — | 0.017 | 6.382 eV |
| ▸ | S50 | — | 0.004 | 6.402 eV |
| ▸ | S51 | — | 0.018 | 6.425 eV |
| ▸ | S52 | — | 0.003 | 6.454 eV |
| ▸ | S53 | — | 0.072 | 6.469 eV |
| ▸ | S54 | — | 0.007 | 6.520 eV |
| ▸ | S55 | — | 0.036 | 6.538 eV |
| ▸ | S56 | — | 0.004 | 6.557 eV |
| ▸ | S57 | — | 0.003 | 6.588 eV |
| ▸ | S58 | — | 0.016 | 6.602 eV |
| ▸ | S59 | — | 0.018 | 6.639 eV |
| ▸ | S60 | — | 0.013 | 6.661 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -210362.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 02:27:56
Added 2026-09-15 10:00:56
Legacy ID None
System
Full Name 6-(3,4-Difluorothiophen-2-yl)-17-(3-fluoro-4-methylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[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 CID164014379
PubChem CID 164014379
Formula C27H11F3S4Se2
Mass 678.6 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 |
|---|---|---|---|---|---|---|---|
| 2267 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix