TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.041 | 2.658 eV |
| ▸ | S2 | A | 0.002 | 2.662 eV |
| ▸ | S3 | A | 0.004 | 3.058 eV |
| ▸ | S4 | B | 0.249 | 3.067 eV |
| ▸ | S5 | A | 0.001 | 3.620 eV |
| ▸ | S6 | B | 0.012 | 3.625 eV |
| ▸ | S7 | B | 0.141 | 3.795 eV |
| ▸ | S8 | A | 0.000 | 3.816 eV |
| ▸ | S9 | B | 2.427 | 3.870 eV |
| ▸ | S10 | A | 0.012 | 3.971 eV |
| ▸ | S11 | B | 0.547 | 4.063 eV |
| ▸ | S12 | B | 0.119 | 4.145 eV |
| ▸ | S13 | A | 0.000 | 4.146 eV |
| ▸ | S14 | A | 0.006 | 4.180 eV |
| ▸ | S15 | B | 0.015 | 4.188 eV |
| ▸ | S16 | A | 0.000 | 4.239 eV |
| ▸ | S17 | B | 0.031 | 4.262 eV |
| ▸ | S18 | A | 0.007 | 4.272 eV |
| ▸ | S19 | B | 0.200 | 4.354 eV |
| ▸ | S20 | A | 0.002 | 4.509 eV |
| ▸ | S21 | B | 0.014 | 4.524 eV |
| ▸ | S22 | A | 0.001 | 4.524 eV |
| ▸ | S23 | B | 0.014 | 4.588 eV |
| ▸ | S24 | A | 0.004 | 4.617 eV |
| ▸ | S25 | B | 0.043 | 4.754 eV |
| ▸ | S26 | A | 0.000 | 4.801 eV |
| ▸ | S27 | B | 0.162 | 4.882 eV |
| ▸ | S28 | B | 0.126 | 4.946 eV |
| ▸ | S29 | A | 0.051 | 4.959 eV |
| ▸ | S30 | A | 0.001 | 4.980 eV |
| ▸ | S31 | B | 0.009 | 4.991 eV |
| ▸ | S32 | A | 0.005 | 5.012 eV |
| ▸ | S33 | B | 0.079 | 5.059 eV |
| ▸ | S34 | B | 0.029 | 5.100 eV |
| ▸ | S35 | A | 0.002 | 5.117 eV |
| ▸ | S36 | A | 0.007 | 5.131 eV |
| ▸ | S37 | B | 0.011 | 5.138 eV |
| ▸ | S38 | B | 0.083 | 5.162 eV |
| ▸ | S39 | B | 0.240 | 5.187 eV |
| ▸ | S40 | A | 0.013 | 5.192 eV |
| ▸ | S41 | B | 0.043 | 5.215 eV |
| ▸ | S42 | A | 0.001 | 5.227 eV |
| ▸ | S43 | B | 0.044 | 5.253 eV |
| ▸ | S44 | A | 0.016 | 5.281 eV |
| ▸ | S45 | B | 0.161 | 5.393 eV |
| ▸ | S46 | A | 0.031 | 5.405 eV |
| ▸ | S47 | A | 0.004 | 5.466 eV |
| ▸ | S48 | B | 0.096 | 5.474 eV |
| ▸ | S49 | A | 0.000 | 5.500 eV |
| ▸ | S50 | B | 0.003 | 5.502 eV |
| ▸ | S51 | B | 0.019 | 5.566 eV |
| ▸ | S52 | A | 0.012 | 5.573 eV |
| ▸ | S53 | B | 0.047 | 5.606 eV |
| ▸ | S54 | A | 0.004 | 5.631 eV |
| ▸ | S55 | B | 0.109 | 5.704 eV |
| ▸ | S56 | A | 0.002 | 5.740 eV |
| ▸ | S57 | B | 0.052 | 5.758 eV |
| ▸ | S58 | A | 0.004 | 5.773 eV |
| ▸ | S59 | B | 0.356 | 5.826 eV |
| ▸ | S60 | A | 0.001 | 5.827 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -198360.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 17:32:50
Added 2026-09-15 09:22:42
Legacy ID None
System
Full Name 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-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(10),3,5,8,13(21),14,16,19-nonaen-6-yl]isoquinoline
Short Name CID141655037
PubChem CID 141655037
Formula C36H16F2N2S2Se2
Mass 736.6 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2229 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix