TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.877 | 2.940 eV |
| ▸ | S2 | — | 0.021 | 3.072 eV |
| ▸ | S3 | — | 1.183 | 3.271 eV |
| ▸ | S4 | — | 0.007 | 3.683 eV |
| ▸ | S5 | — | 0.003 | 3.694 eV |
| ▸ | S6 | — | 0.108 | 3.848 eV |
| ▸ | S7 | — | 0.291 | 4.106 eV |
| ▸ | S8 | — | 0.004 | 4.202 eV |
| ▸ | S9 | — | 0.083 | 4.308 eV |
| ▸ | S10 | — | 0.014 | 4.382 eV |
| ▸ | S11 | — | 0.049 | 4.511 eV |
| ▸ | S12 | — | 0.007 | 4.535 eV |
| ▸ | S13 | — | 0.163 | 4.627 eV |
| ▸ | S14 | — | 0.039 | 4.695 eV |
| ▸ | S15 | — | 0.018 | 4.729 eV |
| ▸ | S16 | — | 0.005 | 4.758 eV |
| ▸ | S17 | — | 0.032 | 4.912 eV |
| ▸ | S18 | — | 0.005 | 4.959 eV |
| ▸ | S19 | — | 0.010 | 5.025 eV |
| ▸ | S20 | — | 0.027 | 5.065 eV |
| ▸ | S21 | — | 0.026 | 5.070 eV |
| ▸ | S22 | — | 0.017 | 5.117 eV |
| ▸ | S23 | — | 0.017 | 5.163 eV |
| ▸ | S24 | — | 0.030 | 5.176 eV |
| ▸ | S25 | — | 0.181 | 5.183 eV |
| ▸ | S26 | — | 0.026 | 5.256 eV |
| ▸ | S27 | — | 0.012 | 5.319 eV |
| ▸ | S28 | — | 0.014 | 5.331 eV |
| ▸ | S29 | — | 0.192 | 5.371 eV |
| ▸ | S30 | — | 0.017 | 5.448 eV |
| ▸ | S31 | — | 0.028 | 5.461 eV |
| ▸ | S32 | — | 0.006 | 5.476 eV |
| ▸ | S33 | — | 0.014 | 5.491 eV |
| ▸ | S34 | — | 0.004 | 5.519 eV |
| ▸ | S35 | — | 0.001 | 5.592 eV |
| ▸ | S36 | — | 0.023 | 5.661 eV |
| ▸ | S37 | — | 0.315 | 5.705 eV |
| ▸ | S38 | — | 0.098 | 5.754 eV |
| ▸ | S39 | — | 0.097 | 5.766 eV |
| ▸ | S40 | — | 0.068 | 5.794 eV |
| ▸ | S41 | — | 0.003 | 5.820 eV |
| ▸ | S42 | — | 0.011 | 5.845 eV |
| ▸ | S43 | — | 0.052 | 5.887 eV |
| ▸ | S44 | — | 0.006 | 5.938 eV |
| ▸ | S45 | — | 0.050 | 5.956 eV |
| ▸ | S46 | — | 0.005 | 5.969 eV |
| ▸ | S47 | — | 0.059 | 6.017 eV |
| ▸ | S48 | — | 0.006 | 6.025 eV |
| ▸ | S49 | — | 0.022 | 6.046 eV |
| ▸ | S50 | — | 0.147 | 6.074 eV |
| ▸ | S51 | — | 0.009 | 6.082 eV |
| ▸ | S52 | — | 0.150 | 6.090 eV |
| ▸ | S53 | — | 0.109 | 6.139 eV |
| ▸ | S54 | — | 0.004 | 6.152 eV |
| ▸ | S55 | — | 0.059 | 6.174 eV |
| ▸ | S56 | — | 0.010 | 6.185 eV |
| ▸ | S57 | — | 0.010 | 6.205 eV |
| ▸ | S58 | — | 0.104 | 6.217 eV |
| ▸ | S59 | — | 0.007 | 6.238 eV |
| ▸ | S60 | — | 0.009 | 6.253 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -220350.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 20:11:35
Added 2026-09-15 09:11:02
Legacy ID None
System
Full Name 7,18-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
Short Name CID141655009
PubChem CID 141655009
Formula C34H12F4S4Se2
Mass 782.6 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 |
|---|---|---|---|---|---|---|---|
| 2216 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix