TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.275 | 3.913 eV |
| ▸ | S2 | A" | 0.000 | 4.094 eV |
| ▸ | S3 | A' | 0.580 | 4.312 eV |
| ▸ | S4 | A" | 0.000 | 4.615 eV |
| ▸ | S5 | A' | 0.027 | 4.681 eV |
| ▸ | S6 | A" | 0.000 | 5.068 eV |
| ▸ | S7 | A' | 0.015 | 5.167 eV |
| ▸ | S8 | A' | 0.240 | 5.283 eV |
| ▸ | S9 | A' | 0.003 | 5.377 eV |
| ▸ | S10 | A" | 0.000 | 5.627 eV |
| ▸ | S11 | A' | 0.174 | 5.638 eV |
| ▸ | S12 | A' | 0.122 | 5.809 eV |
| ▸ | S13 | A" | 0.000 | 5.888 eV |
| ▸ | S14 | A' | 0.111 | 5.920 eV |
| ▸ | S15 | A' | 0.173 | 6.090 eV |
| ▸ | S16 | A" | 0.000 | 6.383 eV |
| ▸ | S17 | A' | 0.378 | 6.389 eV |
| ▸ | S18 | A' | 0.049 | 6.503 eV |
| ▸ | S19 | A' | 0.102 | 6.643 eV |
| ▸ | S20 | A' | 0.248 | 6.722 eV |
| ▸ | S21 | A' | 0.348 | 6.825 eV |
| ▸ | S22 | A' | 0.126 | 6.890 eV |
| ▸ | S23 | A" | 0.000 | 6.904 eV |
| ▸ | S24 | A' | 0.379 | 6.979 eV |
| ▸ | S25 | A" | 0.000 | 7.014 eV |
| ▸ | S26 | A' | 0.031 | 7.119 eV |
| ▸ | S27 | A" | 0.002 | 7.152 eV |
| ▸ | S28 | A" | 0.000 | 7.240 eV |
| ▸ | S29 | A' | 0.011 | 7.294 eV |
| ▸ | S30 | A' | 0.022 | 7.329 eV |
| ▸ | S31 | A" | 0.000 | 7.340 eV |
| ▸ | S32 | A" | 0.010 | 7.358 eV |
| ▸ | S33 | A' | 0.032 | 7.457 eV |
| ▸ | S34 | A" | 0.003 | 7.483 eV |
| ▸ | S35 | A" | 0.000 | 7.491 eV |
| ▸ | S36 | A" | 0.000 | 7.544 eV |
| ▸ | S37 | A" | 0.000 | 7.593 eV |
| ▸ | S38 | A' | 0.052 | 7.683 eV |
| ▸ | S39 | A" | 0.000 | 7.692 eV |
| ▸ | S40 | A" | 0.000 | 7.736 eV |
| ▸ | S41 | A' | 0.076 | 7.742 eV |
| ▸ | S42 | A" | 0.001 | 7.793 eV |
| ▸ | S43 | A" | 0.003 | 7.833 eV |
| ▸ | S44 | A' | 0.082 | 7.862 eV |
| ▸ | S45 | A" | 0.002 | 7.888 eV |
| ▸ | S46 | A' | 0.019 | 7.903 eV |
| ▸ | S47 | A" | 0.001 | 7.965 eV |
| ▸ | S48 | A' | 0.066 | 8.003 eV |
| ▸ | S49 | A" | 0.001 | 8.006 eV |
| ▸ | S50 | A" | 0.000 | 8.031 eV |
| ▸ | S51 | A' | 0.011 | 8.036 eV |
| ▸ | S52 | A" | 0.000 | 8.045 eV |
| ▸ | S53 | A" | 0.000 | 8.067 eV |
| ▸ | S54 | A" | 0.007 | 8.106 eV |
| ▸ | S55 | A' | 0.279 | 8.155 eV |
| ▸ | S56 | A" | 0.001 | 8.162 eV |
| ▸ | S57 | A" | 0.001 | 8.165 eV |
| ▸ | S58 | A' | 0.529 | 8.219 eV |
| ▸ | S59 | A" | 0.000 | 8.262 eV |
| ▸ | S60 | A" | 0.006 | 8.327 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41874.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:46:44
Added 2026-09-10 19:43:43
Legacy ID None
System
Full Name 2-Nitro-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 2-nitro-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 12548077
Formula C14H7NO2S2
Mass 285.3 u
Point Group Cs
Orientation yx
Aliases 2-Nitrobenzo[b]benzo[4,5]thieno[2,3-d]thiophene
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 |
|---|---|---|---|---|---|---|---|
| 1237 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix