TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.172 | 3.853 eV |
| ▸ | S2 | Ag | 0.000 | 3.925 eV |
| ▸ | S3 | Bu | 0.032 | 4.025 eV |
| ▸ | S4 | Ag | 0.000 | 4.212 eV |
| ▸ | S5 | Bu | 3.999 | 4.226 eV |
| ▸ | S6 | Bg | 0.000 | 4.669 eV |
| ▸ | S7 | Au | 0.001 | 4.700 eV |
| ▸ | S8 | Bg | 0.000 | 4.706 eV |
| ▸ | S9 | Au | 0.004 | 4.709 eV |
| ▸ | S10 | Ag | 0.000 | 4.737 eV |
| ▸ | S11 | Bu | 0.206 | 4.758 eV |
| ▸ | S12 | Ag | 0.000 | 4.802 eV |
| ▸ | S13 | Bg | 0.000 | 4.892 eV |
| ▸ | S14 | Bu | 0.244 | 4.916 eV |
| ▸ | S15 | Bu | 0.504 | 5.094 eV |
| ▸ | S16 | Ag | 0.000 | 5.099 eV |
| ▸ | S17 | Bu | 0.050 | 5.237 eV |
| ▸ | S18 | Ag | 0.000 | 5.340 eV |
| ▸ | S19 | Au | 0.000 | 5.395 eV |
| ▸ | S20 | Bu | 0.175 | 5.449 eV |
| ▸ | S21 | Ag | 0.000 | 5.506 eV |
| ▸ | S22 | Bg | 0.000 | 5.510 eV |
| ▸ | S23 | Au | 0.002 | 5.511 eV |
| ▸ | S24 | Bg | 0.000 | 5.580 eV |
| ▸ | S25 | Ag | 0.000 | 5.596 eV |
| ▸ | S26 | Bu | 0.023 | 5.634 eV |
| ▸ | S27 | Au | 0.000 | 5.661 eV |
| ▸ | S28 | Ag | 0.000 | 5.674 eV |
| ▸ | S29 | Bu | 0.001 | 5.777 eV |
| ▸ | S30 | Ag | 0.000 | 5.790 eV |
| ▸ | S31 | Bg | 0.000 | 5.829 eV |
| ▸ | S32 | Bu | 0.037 | 5.905 eV |
| ▸ | S33 | Bu | 0.015 | 6.030 eV |
| ▸ | S34 | Ag | 0.000 | 6.039 eV |
| ▸ | S35 | Ag | 0.000 | 6.074 eV |
| ▸ | S36 | Au | 0.000 | 6.089 eV |
| ▸ | S37 | Ag | 0.000 | 6.123 eV |
| ▸ | S38 | Bu | 0.234 | 6.196 eV |
| ▸ | S39 | Ag | 0.000 | 6.304 eV |
| ▸ | S40 | Bu | 0.111 | 6.307 eV |
| ▸ | S41 | Bu | 0.040 | 6.321 eV |
| ▸ | S42 | Ag | 0.000 | 6.380 eV |
| ▸ | S43 | Bg | 0.000 | 6.388 eV |
| ▸ | S44 | Bu | 0.036 | 6.512 eV |
| ▸ | S45 | Ag | 0.000 | 6.515 eV |
| ▸ | S46 | Au | 0.000 | 6.535 eV |
| ▸ | S47 | Bg | 0.000 | 6.557 eV |
| ▸ | S48 | Au | 0.001 | 6.563 eV |
| ▸ | S49 | Bu | 0.042 | 6.570 eV |
| ▸ | S50 | Bu | 0.004 | 6.643 eV |
| ▸ | S51 | Ag | 0.000 | 6.683 eV |
| ▸ | S52 | Ag | 0.000 | 6.696 eV |
| ▸ | S53 | Bu | 0.186 | 6.799 eV |
| ▸ | S54 | Au | 0.005 | 6.811 eV |
| ▸ | S55 | Bg | 0.000 | 6.831 eV |
| ▸ | S56 | Ag | 0.000 | 6.840 eV |
| ▸ | S57 | Bg | 0.000 | 6.881 eV |
| ▸ | S58 | Au | 0.000 | 6.883 eV |
| ▸ | S59 | Bu | 0.035 | 6.889 eV |
| ▸ | S60 | Bg | 0.000 | 6.919 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -195412.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 10:58:39
Added 2026-09-15 09:30:06
Legacy ID None
System
Full Name 2-[5,16-Difluoro-17-(3-fluoro-2-pyridinyl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13,15(19),16,20-nonaen-6-yl]-3-fluoropyridine
Short Name CID141655055
PubChem CID 141655055
Formula C28H10F4N2S2Se2
Mass 672.5 u
Point Group C2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2238 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix