TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.074 eV |
| ▸ | S2 | A" | 0.000 | 3.519 eV |
| ▸ | S3 | A' | 0.049 | 3.837 eV |
| ▸ | S4 | A' | 0.248 | 4.242 eV |
| ▸ | S5 | A' | 0.039 | 4.346 eV |
| ▸ | S6 | A" | 0.000 | 4.519 eV |
| ▸ | S7 | A' | 0.214 | 4.804 eV |
| ▸ | S8 | A" | 0.000 | 5.050 eV |
| ▸ | S9 | A' | 0.139 | 5.240 eV |
| ▸ | S10 | A" | 0.000 | 5.403 eV |
| ▸ | S11 | A' | 0.192 | 5.520 eV |
| ▸ | S12 | A' | 0.116 | 5.655 eV |
| ▸ | S13 | A" | 0.002 | 5.763 eV |
| ▸ | S14 | A" | 0.000 | 5.806 eV |
| ▸ | S15 | A' | 0.128 | 5.920 eV |
| ▸ | S16 | A' | 0.658 | 5.971 eV |
| ▸ | S17 | A' | 0.085 | 6.143 eV |
| ▸ | S18 | A" | 0.000 | 6.221 eV |
| ▸ | S19 | A' | 0.075 | 6.226 eV |
| ▸ | S20 | A" | 0.000 | 6.349 eV |
| ▸ | S21 | A" | 0.000 | 6.449 eV |
| ▸ | S22 | A' | 0.319 | 6.521 eV |
| ▸ | S23 | A' | 0.091 | 6.544 eV |
| ▸ | S24 | A" | 0.001 | 6.725 eV |
| ▸ | S25 | A" | 0.000 | 6.836 eV |
| ▸ | S26 | A' | 0.054 | 6.888 eV |
| ▸ | S27 | A" | 0.000 | 6.947 eV |
| ▸ | S28 | A" | 0.002 | 6.967 eV |
| ▸ | S29 | A" | 0.010 | 7.034 eV |
| ▸ | S30 | A' | 0.029 | 7.078 eV |
| ▸ | S31 | A" | 0.000 | 7.096 eV |
| ▸ | S32 | A' | 0.185 | 7.110 eV |
| ▸ | S33 | A" | 0.003 | 7.223 eV |
| ▸ | S34 | A" | 0.000 | 7.245 eV |
| ▸ | S35 | A' | 0.445 | 7.389 eV |
| ▸ | S36 | A" | 0.001 | 7.408 eV |
| ▸ | S37 | A' | 0.022 | 7.447 eV |
| ▸ | S38 | A" | 0.000 | 7.527 eV |
| ▸ | S39 | A' | 0.023 | 7.544 eV |
| ▸ | S40 | A' | 0.129 | 7.561 eV |
| ▸ | S41 | A' | 0.037 | 7.656 eV |
| ▸ | S42 | A" | 0.001 | 7.671 eV |
| ▸ | S43 | A' | 0.030 | 7.681 eV |
| ▸ | S44 | A' | 0.079 | 7.752 eV |
| ▸ | S45 | A" | 0.000 | 7.832 eV |
| ▸ | S46 | A" | 0.000 | 7.840 eV |
| ▸ | S47 | A" | 0.000 | 7.906 eV |
| ▸ | S48 | A" | 0.001 | 7.981 eV |
| ▸ | S49 | A' | 0.234 | 8.029 eV |
| ▸ | S50 | A' | 0.607 | 8.123 eV |
| ▸ | S51 | A" | 0.000 | 8.142 eV |
| ▸ | S52 | A" | 0.000 | 8.202 eV |
| ▸ | S53 | A" | 0.000 | 8.240 eV |
| ▸ | S54 | A' | 0.187 | 8.251 eV |
| ▸ | S55 | A" | 0.000 | 8.289 eV |
| ▸ | S56 | A" | 0.000 | 8.334 eV |
| ▸ | S57 | A' | 0.006 | 8.362 eV |
| ▸ | S58 | A' | 0.001 | 8.376 eV |
| ▸ | S59 | A" | 0.008 | 8.382 eV |
| ▸ | S60 | A" | 0.004 | 8.450 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32513.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:45:31
Added 2026-09-10 20:45:35
Legacy ID None
System
Full Name Naphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione
Short Name CID3835463
PubChem CID 3835463
Formula C14H6N2O2S
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
anthra [1,2-c]-1,2,5-thiadiazole-6,11-dione
anthra[1,2-c]1,2,5-thiadiazole-6,11-dione
anthra[1,2-c][1,2,5]thiadiazole-6,11-dione
Anthra[2,1-c][1,2,5]thiadiazole-6,11-dione
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 |
|---|---|---|---|---|---|---|---|
| 1523 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix