TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.456 | 2.717 eV |
| ▸ | S2 | — | 0.000 | 2.911 eV |
| ▸ | S3 | — | 0.000 | 3.271 eV |
| ▸ | S4 | — | 0.000 | 3.555 eV |
| ▸ | S5 | — | 0.054 | 3.724 eV |
| ▸ | S6 | — | 0.000 | 3.727 eV |
| ▸ | S7 | — | 0.125 | 3.952 eV |
| ▸ | S8 | — | 0.000 | 3.995 eV |
| ▸ | S9 | — | 1.520 | 4.051 eV |
| ▸ | S10 | — | 0.000 | 4.222 eV |
| ▸ | S11 | — | 0.083 | 4.275 eV |
| ▸ | S12 | — | 0.000 | 4.296 eV |
| ▸ | S13 | — | 0.121 | 4.389 eV |
| ▸ | S14 | — | 0.000 | 4.549 eV |
| ▸ | S15 | — | 0.031 | 4.684 eV |
| ▸ | S16 | — | 0.526 | 4.842 eV |
| ▸ | S17 | — | 0.000 | 4.889 eV |
| ▸ | S18 | — | 0.000 | 5.025 eV |
| ▸ | S19 | — | 0.729 | 5.045 eV |
| ▸ | S20 | — | 0.000 | 5.060 eV |
| ▸ | S21 | — | 0.000 | 5.211 eV |
| ▸ | S22 | — | 0.386 | 5.311 eV |
| ▸ | S23 | — | 0.083 | 5.435 eV |
| ▸ | S24 | — | 0.000 | 5.441 eV |
| ▸ | S25 | — | 0.000 | 5.483 eV |
| ▸ | S26 | — | 0.120 | 5.508 eV |
| ▸ | S27 | — | 0.000 | 5.509 eV |
| ▸ | S28 | — | 0.000 | 5.575 eV |
| ▸ | S29 | — | 0.000 | 5.585 eV |
| ▸ | S30 | — | 0.209 | 5.601 eV |
| ▸ | S31 | — | 0.299 | 5.689 eV |
| ▸ | S32 | — | 0.000 | 5.704 eV |
| ▸ | S33 | — | 0.000 | 5.719 eV |
| ▸ | S34 | — | 0.000 | 5.758 eV |
| ▸ | S35 | — | 0.065 | 5.833 eV |
| ▸ | S36 | — | 0.000 | 5.894 eV |
| ▸ | S37 | — | 0.000 | 5.925 eV |
| ▸ | S38 | — | 0.000 | 5.936 eV |
| ▸ | S39 | — | 0.314 | 6.025 eV |
| ▸ | S40 | — | 0.000 | 6.080 eV |
| ▸ | S41 | — | 0.542 | 6.086 eV |
| ▸ | S42 | — | 0.000 | 6.119 eV |
| ▸ | S43 | — | 0.000 | 6.131 eV |
| ▸ | S44 | — | 0.322 | 6.208 eV |
| ▸ | S45 | — | 0.000 | 6.227 eV |
| ▸ | S46 | — | 0.731 | 6.331 eV |
| ▸ | S47 | — | 0.000 | 6.336 eV |
| ▸ | S48 | — | 0.000 | 6.357 eV |
| ▸ | S49 | — | 0.204 | 6.365 eV |
| ▸ | S50 | — | 0.000 | 6.435 eV |
| ▸ | S51 | — | 0.000 | 6.465 eV |
| ▸ | S52 | — | 0.000 | 6.499 eV |
| ▸ | S53 | — | 0.000 | 6.512 eV |
| ▸ | S54 | — | 0.002 | 6.523 eV |
| ▸ | S55 | — | 0.215 | 6.527 eV |
| ▸ | S56 | — | 0.000 | 6.569 eV |
| ▸ | S57 | — | 0.217 | 6.607 eV |
| ▸ | S58 | — | 0.000 | 6.614 eV |
| ▸ | S59 | — | 0.036 | 6.617 eV |
| ▸ | S60 | — | 0.089 | 6.693 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -63344.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 21:47:39
Added 2026-09-15 11:01:12
Legacy ID None
System
Full Name 5-(6-Oxofluorantheno[3,2-b]thiophen-5(6H)-ylidene)fluorantheno[3,2-b]thiophen-6(5H)-one
Short Name CID92029857
PubChem CID 92029857
Formula C36H16O2S2
Mass 544.6 u
Point Group C1
Orientation xz
Aliases 15-(16-oxo-14-thiapentacyclo[10.6.1.0^{2,7}.0^{8,19}.0^{13,17}]nonadeca-1(18),2,4,6,8(19),9,11,13(17)-octaen-15-ylidene)-14-thiapentacyclo[10.6.1.0^{2,7}.0^{8,19}.0^{13,17}]nonadeca-1(18),2,4,6,8(19),9,11,13(17)-octaen-16-one
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 |
|---|---|---|---|---|---|---|---|
| 2332 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix