TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.240 | 3.573 eV |
| ▸ | S2 | Ag | 0.000 | 3.998 eV |
| ▸ | S3 | Bu | 0.517 | 4.061 eV |
| ▸ | S4 | Ag | 0.000 | 4.315 eV |
| ▸ | S5 | Bg | 0.000 | 4.759 eV |
| ▸ | S6 | Bu | 2.165 | 4.907 eV |
| ▸ | S7 | Bu | 0.559 | 4.950 eV |
| ▸ | S8 | Ag | 0.000 | 4.964 eV |
| ▸ | S9 | Au | 0.000 | 5.235 eV |
| ▸ | S10 | Ag | 0.000 | 5.416 eV |
| ▸ | S11 | Bu | 0.297 | 5.501 eV |
| ▸ | S12 | Ag | 0.000 | 5.555 eV |
| ▸ | S13 | Bu | 0.442 | 5.604 eV |
| ▸ | S14 | Ag | 0.000 | 5.723 eV |
| ▸ | S15 | Bu | 0.317 | 5.802 eV |
| ▸ | S16 | Bg | 0.000 | 5.917 eV |
| ▸ | S17 | Ag | 0.000 | 5.927 eV |
| ▸ | S18 | Au | 0.004 | 6.004 eV |
| ▸ | S19 | Bu | 0.450 | 6.051 eV |
| ▸ | S20 | Ag | 0.000 | 6.087 eV |
| ▸ | S21 | Bg | 0.000 | 6.211 eV |
| ▸ | S22 | Bu | 0.432 | 6.216 eV |
| ▸ | S23 | Ag | 0.000 | 6.255 eV |
| ▸ | S24 | Au | 0.014 | 6.286 eV |
| ▸ | S25 | Bu | 0.086 | 6.358 eV |
| ▸ | S26 | Bu | 0.421 | 6.482 eV |
| ▸ | S27 | Ag | 0.000 | 6.561 eV |
| ▸ | S28 | Bg | 0.000 | 6.569 eV |
| ▸ | S29 | Ag | 0.000 | 6.633 eV |
| ▸ | S30 | Bu | 0.167 | 6.656 eV |
| ▸ | S31 | Au | 0.025 | 6.699 eV |
| ▸ | S32 | Au | 0.005 | 6.785 eV |
| ▸ | S33 | Ag | 0.000 | 6.791 eV |
| ▸ | S34 | Bu | 0.046 | 6.811 eV |
| ▸ | S35 | Bg | 0.000 | 6.879 eV |
| ▸ | S36 | Bg | 0.000 | 6.909 eV |
| ▸ | S37 | Bg | 0.000 | 6.926 eV |
| ▸ | S38 | Bu | 0.008 | 6.931 eV |
| ▸ | S39 | Au | 0.000 | 6.935 eV |
| ▸ | S40 | Ag | 0.000 | 6.942 eV |
| ▸ | S41 | Au | 0.000 | 6.959 eV |
| ▸ | S42 | Ag | 0.000 | 7.018 eV |
| ▸ | S43 | Bg | 0.000 | 7.057 eV |
| ▸ | S44 | Bu | 0.323 | 7.111 eV |
| ▸ | S45 | Au | 0.002 | 7.145 eV |
| ▸ | S46 | Bg | 0.000 | 7.174 eV |
| ▸ | S47 | Ag | 0.000 | 7.201 eV |
| ▸ | S48 | Au | 0.001 | 7.205 eV |
| ▸ | S49 | Bg | 0.000 | 7.245 eV |
| ▸ | S50 | Bg | 0.000 | 7.284 eV |
| ▸ | S51 | Bu | 0.047 | 7.286 eV |
| ▸ | S52 | Au | 0.005 | 7.324 eV |
| ▸ | S53 | Ag | 0.000 | 7.343 eV |
| ▸ | S54 | Au | 0.002 | 7.366 eV |
| ▸ | S55 | Bg | 0.000 | 7.385 eV |
| ▸ | S56 | Bu | 0.165 | 7.435 eV |
| ▸ | S57 | Ag | 0.000 | 7.438 eV |
| ▸ | S58 | Bg | 0.000 | 7.467 eV |
| ▸ | S59 | Bg | 0.000 | 7.481 eV |
| ▸ | S60 | Au | 0.000 | 7.494 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53041.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:26:49
Added 2026-09-14 08:22:07
Legacy ID None
System
Full Name 6,18-Dimethoxy-3,15-dimethyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
Short Name CID57577868
PubChem CID 57577868
Formula C26H20O2S2
Mass 428.6 u
Point Group C2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1962 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix