TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.969 | 3.853 eV |
| ▸ | S2 | Ag | 0.000 | 3.963 eV |
| ▸ | S3 | Bu | 0.102 | 3.978 eV |
| ▸ | S4 | Ag | 0.000 | 4.077 eV |
| ▸ | S5 | Bu | 2.855 | 4.081 eV |
| ▸ | S6 | Bg | 0.000 | 4.144 eV |
| ▸ | S7 | Au | 0.000 | 4.150 eV |
| ▸ | S8 | Ag | 0.000 | 4.545 eV |
| ▸ | S9 | Bu | 0.088 | 4.557 eV |
| ▸ | S10 | Ag | 0.000 | 4.596 eV |
| ▸ | S11 | Bg | 0.000 | 4.638 eV |
| ▸ | S12 | Au | 0.000 | 4.650 eV |
| ▸ | S13 | Bu | 0.474 | 4.690 eV |
| ▸ | S14 | Ag | 0.000 | 4.837 eV |
| ▸ | S15 | Bg | 0.000 | 4.873 eV |
| ▸ | S16 | Bu | 0.100 | 4.887 eV |
| ▸ | S17 | Bg | 0.000 | 5.001 eV |
| ▸ | S18 | Au | 0.000 | 5.001 eV |
| ▸ | S19 | Ag | 0.000 | 5.118 eV |
| ▸ | S20 | Bu | 0.452 | 5.134 eV |
| ▸ | S21 | Bu | 0.135 | 5.199 eV |
| ▸ | S22 | Ag | 0.000 | 5.308 eV |
| ▸ | S23 | Ag | 0.000 | 5.373 eV |
| ▸ | S24 | Bu | 0.161 | 5.376 eV |
| ▸ | S25 | Au | 0.000 | 5.389 eV |
| ▸ | S26 | Ag | 0.000 | 5.461 eV |
| ▸ | S27 | Bu | 0.046 | 5.548 eV |
| ▸ | S28 | Ag | 0.000 | 5.603 eV |
| ▸ | S29 | Bu | 0.095 | 5.645 eV |
| ▸ | S30 | Bg | 0.000 | 5.669 eV |
| ▸ | S31 | Ag | 0.000 | 5.771 eV |
| ▸ | S32 | Bu | 0.034 | 5.773 eV |
| ▸ | S33 | Ag | 0.000 | 5.837 eV |
| ▸ | S34 | Bu | 0.098 | 5.898 eV |
| ▸ | S35 | Au | 0.000 | 5.900 eV |
| ▸ | S36 | Bg | 0.000 | 5.928 eV |
| ▸ | S37 | Ag | 0.000 | 5.965 eV |
| ▸ | S38 | Bu | 0.069 | 6.019 eV |
| ▸ | S39 | Au | 0.000 | 6.025 eV |
| ▸ | S40 | Ag | 0.000 | 6.030 eV |
| ▸ | S41 | Au | 0.001 | 6.063 eV |
| ▸ | S42 | Bg | 0.000 | 6.073 eV |
| ▸ | S43 | Ag | 0.000 | 6.089 eV |
| ▸ | S44 | Bg | 0.000 | 6.142 eV |
| ▸ | S45 | Bu | 0.005 | 6.151 eV |
| ▸ | S46 | Bu | 0.008 | 6.158 eV |
| ▸ | S47 | Ag | 0.000 | 6.166 eV |
| ▸ | S48 | Au | 0.000 | 6.237 eV |
| ▸ | S49 | Ag | 0.000 | 6.252 eV |
| ▸ | S50 | Bu | 0.401 | 6.280 eV |
| ▸ | S51 | Bu | 0.024 | 6.291 eV |
| ▸ | S52 | Ag | 0.000 | 6.356 eV |
| ▸ | S53 | Bu | 0.032 | 6.379 eV |
| ▸ | S54 | Au | 0.000 | 6.430 eV |
| ▸ | S55 | Ag | 0.000 | 6.439 eV |
| ▸ | S56 | Bu | 0.046 | 6.443 eV |
| ▸ | S57 | Bg | 0.000 | 6.447 eV |
| ▸ | S58 | Ag | 0.000 | 6.484 eV |
| ▸ | S59 | Bu | 0.011 | 6.513 eV |
| ▸ | S60 | Bg | 0.000 | 6.554 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -220358.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 19:47:58
Added 2026-09-15 09:13:34
Legacy ID None
System
Full Name 5,16-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-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),2,4(8),5,9,13,15(19),16,20-nonaene
Short Name CID141655014
PubChem CID 141655014
Formula C34H12F4S4Se2
Mass 782.6 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2219 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix