TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.029 | 2.952 eV |
| ▸ | S2 | — | 2.121 | 3.156 eV |
| ▸ | S3 | — | 0.766 | 3.276 eV |
| ▸ | S4 | — | 0.056 | 3.620 eV |
| ▸ | S5 | — | 0.157 | 3.720 eV |
| ▸ | S6 | — | 0.196 | 3.839 eV |
| ▸ | S7 | — | 0.094 | 3.998 eV |
| ▸ | S8 | — | 0.009 | 4.071 eV |
| ▸ | S9 | — | 0.034 | 4.173 eV |
| ▸ | S10 | — | 0.047 | 4.192 eV |
| ▸ | S11 | — | 0.037 | 4.268 eV |
| ▸ | S12 | — | 0.019 | 4.288 eV |
| ▸ | S13 | — | 0.009 | 4.432 eV |
| ▸ | S14 | — | 0.131 | 4.500 eV |
| ▸ | S15 | — | 0.089 | 4.618 eV |
| ▸ | S16 | — | 0.116 | 4.742 eV |
| ▸ | S17 | — | 0.152 | 4.769 eV |
| ▸ | S18 | — | 0.004 | 4.832 eV |
| ▸ | S19 | — | 0.026 | 4.878 eV |
| ▸ | S20 | — | 0.012 | 4.887 eV |
| ▸ | S21 | — | 0.007 | 4.897 eV |
| ▸ | S22 | — | 0.007 | 4.950 eV |
| ▸ | S23 | — | 0.011 | 4.972 eV |
| ▸ | S24 | — | 0.017 | 5.029 eV |
| ▸ | S25 | — | 0.160 | 5.046 eV |
| ▸ | S26 | — | 0.006 | 5.067 eV |
| ▸ | S27 | — | 0.003 | 5.069 eV |
| ▸ | S28 | — | 0.099 | 5.093 eV |
| ▸ | S29 | — | 0.001 | 5.103 eV |
| ▸ | S30 | — | 0.223 | 5.137 eV |
| ▸ | S31 | — | 0.018 | 5.173 eV |
| ▸ | S32 | — | 0.006 | 5.255 eV |
| ▸ | S33 | — | 0.002 | 5.275 eV |
| ▸ | S34 | — | 0.001 | 5.343 eV |
| ▸ | S35 | — | 0.143 | 5.363 eV |
| ▸ | S36 | — | 0.086 | 5.397 eV |
| ▸ | S37 | — | 0.024 | 5.436 eV |
| ▸ | S38 | — | 0.095 | 5.533 eV |
| ▸ | S39 | — | 0.031 | 5.554 eV |
| ▸ | S40 | — | 0.069 | 5.559 eV |
| ▸ | S41 | — | 0.022 | 5.603 eV |
| ▸ | S42 | — | 0.823 | 5.617 eV |
| ▸ | S43 | — | 0.002 | 5.662 eV |
| ▸ | S44 | — | 0.104 | 5.775 eV |
| ▸ | S45 | — | 0.020 | 5.789 eV |
| ▸ | S46 | — | 0.121 | 5.825 eV |
| ▸ | S47 | — | 0.002 | 5.831 eV |
| ▸ | S48 | — | 0.005 | 5.869 eV |
| ▸ | S49 | — | 0.010 | 5.899 eV |
| ▸ | S50 | — | 0.276 | 5.926 eV |
| ▸ | S51 | — | 0.035 | 5.980 eV |
| ▸ | S52 | — | 0.016 | 5.997 eV |
| ▸ | S53 | — | 0.093 | 6.017 eV |
| ▸ | S54 | — | 0.047 | 6.044 eV |
| ▸ | S55 | — | 0.025 | 6.072 eV |
| ▸ | S56 | — | 0.018 | 6.085 eV |
| ▸ | S57 | — | 0.108 | 6.112 eV |
| ▸ | S58 | — | 0.004 | 6.144 eV |
| ▸ | S59 | — | 0.068 | 6.176 eV |
| ▸ | S60 | — | 0.024 | 6.185 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -198364.91
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 20:58:44
Added 2026-09-15 09:20:55
Legacy ID None
System
Full Name 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-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]isoquinoline
Short Name CID141655031
PubChem CID 141655031
Formula C36H16F2N2S2Se2
Mass 736.6 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2227 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix