TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.821 | 3.404 eV |
| ▸ | S2 | A' | 0.720 | 3.853 eV |
| ▸ | S3 | A' | 0.006 | 3.995 eV |
| ▸ | S4 | A' | 0.007 | 4.165 eV |
| ▸ | S5 | A" | 0.000 | 4.224 eV |
| ▸ | S6 | A' | 0.083 | 4.338 eV |
| ▸ | S7 | A' | 0.033 | 4.367 eV |
| ▸ | S8 | A' | 0.013 | 4.542 eV |
| ▸ | S9 | A" | 0.000 | 4.626 eV |
| ▸ | S10 | A' | 0.462 | 4.644 eV |
| ▸ | S11 | A" | 0.000 | 4.649 eV |
| ▸ | S12 | A' | 0.003 | 4.723 eV |
| ▸ | S13 | A" | 0.000 | 4.811 eV |
| ▸ | S14 | A' | 0.108 | 4.908 eV |
| ▸ | S15 | A" | 0.000 | 4.937 eV |
| ▸ | S16 | A' | 0.421 | 5.025 eV |
| ▸ | S17 | A" | 0.000 | 5.028 eV |
| ▸ | S18 | A' | 0.029 | 5.079 eV |
| ▸ | S19 | A' | 0.007 | 5.140 eV |
| ▸ | S20 | A' | 0.057 | 5.203 eV |
| ▸ | S21 | A' | 0.007 | 5.287 eV |
| ▸ | S22 | A" | 0.000 | 5.332 eV |
| ▸ | S23 | A' | 0.006 | 5.346 eV |
| ▸ | S24 | A' | 0.123 | 5.411 eV |
| ▸ | S25 | A' | 0.010 | 5.525 eV |
| ▸ | S26 | A" | 0.000 | 5.540 eV |
| ▸ | S27 | A' | 0.527 | 5.560 eV |
| ▸ | S28 | A" | 0.000 | 5.614 eV |
| ▸ | S29 | A' | 0.094 | 5.648 eV |
| ▸ | S30 | A' | 0.168 | 5.652 eV |
| ▸ | S31 | A' | 0.428 | 5.681 eV |
| ▸ | S32 | A' | 0.232 | 5.727 eV |
| ▸ | S33 | A' | 0.097 | 5.817 eV |
| ▸ | S34 | A' | 0.165 | 5.856 eV |
| ▸ | S35 | A" | 0.000 | 5.876 eV |
| ▸ | S36 | A' | 0.034 | 5.903 eV |
| ▸ | S37 | A' | 0.229 | 5.992 eV |
| ▸ | S38 | A" | 0.000 | 5.996 eV |
| ▸ | S39 | A' | 0.023 | 6.008 eV |
| ▸ | S40 | A' | 0.124 | 6.024 eV |
| ▸ | S41 | A" | 0.000 | 6.089 eV |
| ▸ | S42 | A' | 0.261 | 6.097 eV |
| ▸ | S43 | A" | 0.001 | 6.105 eV |
| ▸ | S44 | A" | 0.000 | 6.125 eV |
| ▸ | S45 | A' | 0.023 | 6.184 eV |
| ▸ | S46 | A' | 0.001 | 6.210 eV |
| ▸ | S47 | A" | 0.000 | 6.213 eV |
| ▸ | S48 | A' | 0.047 | 6.238 eV |
| ▸ | S49 | A' | 0.027 | 6.291 eV |
| ▸ | S50 | A' | 0.058 | 6.346 eV |
| ▸ | S51 | A" | 0.002 | 6.408 eV |
| ▸ | S52 | A' | 0.192 | 6.413 eV |
| ▸ | S53 | A' | 0.464 | 6.436 eV |
| ▸ | S54 | A' | 0.008 | 6.473 eV |
| ▸ | S55 | A' | 0.012 | 6.520 eV |
| ▸ | S56 | A" | 0.000 | 6.532 eV |
| ▸ | S57 | A' | 0.001 | 6.534 eV |
| ▸ | S58 | A' | 0.056 | 6.577 eV |
| ▸ | S59 | A' | 0.105 | 6.601 eV |
| ▸ | S60 | A' | 0.194 | 6.615 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -217657.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 18:31:42
Added 2026-09-15 09:36:26
Legacy ID None
System
Full Name 7-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[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 CID141655062
PubChem CID 141655062
Formula C34H13F3S4Se2
Mass 764.7 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2245 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix