TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.016 | 4.069 eV |
| ▸ | S2 | A" | 0.000 | 4.107 eV |
| ▸ | S3 | A' | 0.032 | 4.383 eV |
| ▸ | S4 | A" | 0.000 | 4.625 eV |
| ▸ | S5 | A' | 0.270 | 4.710 eV |
| ▸ | S6 | A' | 0.631 | 4.811 eV |
| ▸ | S7 | A" | 0.000 | 5.067 eV |
| ▸ | S8 | A' | 0.190 | 5.204 eV |
| ▸ | S9 | A' | 0.628 | 5.415 eV |
| ▸ | S10 | A' | 0.021 | 5.530 eV |
| ▸ | S11 | A" | 0.000 | 5.653 eV |
| ▸ | S12 | A" | 0.000 | 5.816 eV |
| ▸ | S13 | A' | 0.095 | 5.882 eV |
| ▸ | S14 | A' | 0.122 | 6.018 eV |
| ▸ | S15 | A' | 0.003 | 6.241 eV |
| ▸ | S16 | A" | 0.000 | 6.335 eV |
| ▸ | S17 | A' | 0.040 | 6.378 eV |
| ▸ | S18 | A' | 0.025 | 6.465 eV |
| ▸ | S19 | A' | 0.147 | 6.522 eV |
| ▸ | S20 | A' | 0.072 | 6.766 eV |
| ▸ | S21 | A" | 0.000 | 6.855 eV |
| ▸ | S22 | A' | 0.308 | 6.856 eV |
| ▸ | S23 | A' | 0.013 | 6.970 eV |
| ▸ | S24 | A' | 0.630 | 7.111 eV |
| ▸ | S25 | A' | 0.149 | 7.131 eV |
| ▸ | S26 | A" | 0.000 | 7.133 eV |
| ▸ | S27 | A' | 0.017 | 7.155 eV |
| ▸ | S28 | A" | 0.001 | 7.197 eV |
| ▸ | S29 | A" | 0.000 | 7.323 eV |
| ▸ | S30 | A" | 0.008 | 7.358 eV |
| ▸ | S31 | A" | 0.000 | 7.404 eV |
| ▸ | S32 | A' | 0.007 | 7.408 eV |
| ▸ | S33 | A" | 0.000 | 7.464 eV |
| ▸ | S34 | A' | 0.001 | 7.518 eV |
| ▸ | S35 | A" | 0.000 | 7.527 eV |
| ▸ | S36 | A" | 0.000 | 7.577 eV |
| ▸ | S37 | A' | 0.001 | 7.644 eV |
| ▸ | S38 | A' | 0.043 | 7.661 eV |
| ▸ | S39 | A" | 0.000 | 7.680 eV |
| ▸ | S40 | A" | 0.001 | 7.688 eV |
| ▸ | S41 | A' | 0.029 | 7.705 eV |
| ▸ | S42 | A" | 0.005 | 7.793 eV |
| ▸ | S43 | A' | 0.107 | 7.813 eV |
| ▸ | S44 | A" | 0.000 | 7.854 eV |
| ▸ | S45 | A" | 0.000 | 7.880 eV |
| ▸ | S46 | A" | 0.000 | 7.935 eV |
| ▸ | S47 | A" | 0.002 | 7.945 eV |
| ▸ | S48 | A" | 0.002 | 7.955 eV |
| ▸ | S49 | A' | 0.114 | 7.958 eV |
| ▸ | S50 | A' | 0.204 | 8.021 eV |
| ▸ | S51 | A" | 0.000 | 8.057 eV |
| ▸ | S52 | A" | 0.004 | 8.086 eV |
| ▸ | S53 | A" | 0.001 | 8.134 eV |
| ▸ | S54 | A" | 0.000 | 8.143 eV |
| ▸ | S55 | A' | 0.440 | 8.207 eV |
| ▸ | S56 | A" | 0.004 | 8.225 eV |
| ▸ | S57 | A" | 0.006 | 8.277 eV |
| ▸ | S58 | A' | 0.018 | 8.316 eV |
| ▸ | S59 | A" | 0.000 | 8.317 eV |
| ▸ | S60 | A" | 0.002 | 8.338 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44575.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:23:19
Added 2026-09-10 20:36:24
Legacy ID None
System
Full Name 2-Fluoro-8-nitro-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID144577750
PubChem CID 144577750
Formula C14H6FNO2S2
Mass 303.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1490 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix