TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 2.289 eV |
| ▸ | S2 | — | 0.147 | 2.813 eV |
| ▸ | S3 | — | 0.173 | 3.009 eV |
| ▸ | S4 | — | 0.048 | 3.295 eV |
| ▸ | S5 | — | 1.736 | 3.422 eV |
| ▸ | S6 | — | 0.111 | 3.777 eV |
| ▸ | S7 | — | 0.005 | 3.828 eV |
| ▸ | S8 | — | 0.128 | 3.932 eV |
| ▸ | S9 | — | 0.128 | 4.077 eV |
| ▸ | S10 | — | 0.059 | 4.198 eV |
| ▸ | S11 | — | 0.009 | 4.404 eV |
| ▸ | S12 | — | 0.059 | 4.420 eV |
| ▸ | S13 | — | 0.079 | 4.553 eV |
| ▸ | S14 | — | 0.020 | 4.638 eV |
| ▸ | S15 | — | 0.113 | 4.664 eV |
| ▸ | S16 | — | 0.004 | 4.775 eV |
| ▸ | S17 | — | 0.020 | 4.782 eV |
| ▸ | S18 | — | 0.003 | 4.802 eV |
| ▸ | S19 | — | 0.003 | 4.822 eV |
| ▸ | S20 | — | 0.067 | 4.850 eV |
| ▸ | S21 | — | 0.016 | 4.870 eV |
| ▸ | S22 | — | 0.128 | 4.939 eV |
| ▸ | S23 | — | 0.048 | 4.967 eV |
| ▸ | S24 | — | 0.151 | 4.997 eV |
| ▸ | S25 | — | 0.003 | 5.074 eV |
| ▸ | S26 | — | 0.093 | 5.087 eV |
| ▸ | S27 | — | 0.114 | 5.161 eV |
| ▸ | S28 | — | 0.026 | 5.264 eV |
| ▸ | S29 | — | 0.123 | 5.334 eV |
| ▸ | S30 | — | 0.027 | 5.414 eV |
| ▸ | S31 | — | 0.148 | 5.436 eV |
| ▸ | S32 | — | 0.117 | 5.494 eV |
| ▸ | S33 | — | 0.036 | 5.570 eV |
| ▸ | S34 | — | 0.160 | 5.605 eV |
| ▸ | S35 | — | 0.143 | 5.618 eV |
| ▸ | S36 | — | 0.002 | 5.632 eV |
| ▸ | S37 | — | 0.084 | 5.649 eV |
| ▸ | S38 | — | 0.004 | 5.673 eV |
| ▸ | S39 | — | 0.025 | 5.723 eV |
| ▸ | S40 | — | 0.088 | 5.755 eV |
| ▸ | S41 | — | 0.015 | 5.776 eV |
| ▸ | S42 | — | 0.024 | 5.785 eV |
| ▸ | S43 | — | 0.007 | 5.792 eV |
| ▸ | S44 | — | 0.069 | 5.817 eV |
| ▸ | S45 | — | 0.060 | 5.827 eV |
| ▸ | S46 | — | 0.044 | 5.886 eV |
| ▸ | S47 | — | 0.061 | 5.928 eV |
| ▸ | S48 | — | 0.054 | 5.951 eV |
| ▸ | S49 | — | 0.009 | 5.990 eV |
| ▸ | S50 | — | 0.017 | 6.047 eV |
| ▸ | S51 | — | 0.008 | 6.058 eV |
| ▸ | S52 | — | 0.021 | 6.089 eV |
| ▸ | S53 | — | 0.030 | 6.099 eV |
| ▸ | S54 | — | 0.003 | 6.135 eV |
| ▸ | S55 | — | 0.066 | 6.189 eV |
| ▸ | S56 | — | 0.035 | 6.224 eV |
| ▸ | S57 | — | 0.010 | 6.280 eV |
| ▸ | S58 | — | 0.042 | 6.312 eV |
| ▸ | S59 | — | 0.005 | 6.341 eV |
| ▸ | S60 | — | 0.182 | 6.377 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -190002.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 20:57:03
Added 2026-09-15 09:12:02
Legacy ID None
System
Full Name 3-Fluoro-2-[17-(3-fluoro-2-pyridinyl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]pyridine
Short Name CID141655010
PubChem CID 141655010
Formula C28H12F2N2S2Se2
Mass 636.5 u
Point Group C1
Orientation xz
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2217 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix