TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.691 | 3.725 eV |
| ▸ | S2 | B | 0.765 | 4.078 eV |
| ▸ | S3 | A | 0.000 | 4.358 eV |
| ▸ | S4 | B | 0.108 | 4.567 eV |
| ▸ | S5 | A | 0.000 | 4.676 eV |
| ▸ | S6 | B | 0.198 | 4.828 eV |
| ▸ | S7 | B | 0.589 | 4.834 eV |
| ▸ | S8 | A | 0.000 | 4.982 eV |
| ▸ | S9 | A | 0.000 | 4.993 eV |
| ▸ | S10 | A | 0.000 | 5.144 eV |
| ▸ | S11 | B | 0.447 | 5.197 eV |
| ▸ | S12 | A | 0.000 | 5.262 eV |
| ▸ | S13 | B | 0.060 | 5.267 eV |
| ▸ | S14 | B | 0.009 | 5.442 eV |
| ▸ | S15 | A | 0.000 | 5.495 eV |
| ▸ | S16 | A | 0.000 | 5.507 eV |
| ▸ | S17 | B | 0.372 | 5.508 eV |
| ▸ | S18 | B | 0.001 | 5.554 eV |
| ▸ | S19 | A | 0.000 | 5.601 eV |
| ▸ | S20 | B | 0.030 | 5.632 eV |
| ▸ | S21 | B | 0.255 | 5.705 eV |
| ▸ | S22 | A | 0.000 | 5.732 eV |
| ▸ | S23 | B | 0.472 | 5.747 eV |
| ▸ | S24 | A | 0.000 | 5.751 eV |
| ▸ | S25 | A | 0.000 | 5.841 eV |
| ▸ | S26 | B | 0.144 | 6.040 eV |
| ▸ | S27 | A | 0.004 | 6.044 eV |
| ▸ | S28 | B | 0.013 | 6.086 eV |
| ▸ | S29 | B | 0.224 | 6.135 eV |
| ▸ | S30 | A | 0.020 | 6.144 eV |
| ▸ | S31 | B | 0.111 | 6.167 eV |
| ▸ | S32 | A | 0.003 | 6.171 eV |
| ▸ | S33 | A | 0.007 | 6.187 eV |
| ▸ | S34 | B | 0.462 | 6.270 eV |
| ▸ | S35 | A | 0.000 | 6.379 eV |
| ▸ | S36 | A | 0.000 | 6.460 eV |
| ▸ | S37 | B | 0.334 | 6.477 eV |
| ▸ | S38 | B | 0.535 | 6.498 eV |
| ▸ | S39 | B | 0.023 | 6.519 eV |
| ▸ | S40 | A | 0.018 | 6.523 eV |
| ▸ | S41 | B | 0.118 | 6.569 eV |
| ▸ | S42 | A | 0.000 | 6.588 eV |
| ▸ | S43 | B | 0.015 | 6.600 eV |
| ▸ | S44 | A | 0.000 | 6.612 eV |
| ▸ | S45 | B | 0.157 | 6.667 eV |
| ▸ | S46 | A | 0.000 | 6.673 eV |
| ▸ | S47 | B | 0.066 | 6.685 eV |
| ▸ | S48 | A | 0.000 | 6.718 eV |
| ▸ | S49 | A | 0.001 | 6.737 eV |
| ▸ | S50 | B | 0.023 | 6.740 eV |
| ▸ | S51 | A | 0.000 | 6.758 eV |
| ▸ | S52 | B | 0.413 | 6.766 eV |
| ▸ | S53 | A | 0.000 | 6.771 eV |
| ▸ | S54 | B | 0.036 | 6.805 eV |
| ▸ | S55 | A | 0.000 | 6.809 eV |
| ▸ | S56 | B | 0.007 | 6.838 eV |
| ▸ | S57 | A | 0.000 | 6.884 eV |
| ▸ | S58 | A | 0.002 | 6.911 eV |
| ▸ | S59 | B | 0.143 | 6.991 eV |
| ▸ | S60 | B | 0.058 | 7.002 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -78881.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:00:28
Added 2026-09-15 10:25:14
Legacy ID None
System
Full Name 8,21-Diphenyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
Short Name CID57913333
PubChem CID 57913333
Formula C34H18S4
Mass 554.8 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2295 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix