TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 2.426 | 3.358 eV |
| ▸ | S2 | — | 0.149 | 3.586 eV |
| ▸ | S3 | — | 0.227 | 3.687 eV |
| ▸ | S4 | — | 0.920 | 3.833 eV |
| ▸ | S5 | — | 0.078 | 3.961 eV |
| ▸ | S6 | — | 0.103 | 3.981 eV |
| ▸ | S7 | — | 0.471 | 4.084 eV |
| ▸ | S8 | — | 0.004 | 4.229 eV |
| ▸ | S9 | — | 0.012 | 4.343 eV |
| ▸ | S10 | — | 0.014 | 4.468 eV |
| ▸ | S11 | — | 0.001 | 4.520 eV |
| ▸ | S12 | — | 0.101 | 4.616 eV |
| ▸ | S13 | — | 0.220 | 4.634 eV |
| ▸ | S14 | — | 0.178 | 4.705 eV |
| ▸ | S15 | — | 0.040 | 4.778 eV |
| ▸ | S16 | — | 0.133 | 4.803 eV |
| ▸ | S17 | — | 1.088 | 4.814 eV |
| ▸ | S18 | — | 0.032 | 4.931 eV |
| ▸ | S19 | — | 0.011 | 4.958 eV |
| ▸ | S20 | — | 0.019 | 4.996 eV |
| ▸ | S21 | — | 0.010 | 5.008 eV |
| ▸ | S22 | — | 0.726 | 5.027 eV |
| ▸ | S23 | — | 0.019 | 5.165 eV |
| ▸ | S24 | — | 0.412 | 5.210 eV |
| ▸ | S25 | — | 0.025 | 5.227 eV |
| ▸ | S26 | — | 0.002 | 5.291 eV |
| ▸ | S27 | — | 0.003 | 5.295 eV |
| ▸ | S28 | — | 0.013 | 5.313 eV |
| ▸ | S29 | — | 0.011 | 5.376 eV |
| ▸ | S30 | — | 0.010 | 5.423 eV |
| ▸ | S31 | — | 0.016 | 5.454 eV |
| ▸ | S32 | — | 0.085 | 5.464 eV |
| ▸ | S33 | — | 0.002 | 5.500 eV |
| ▸ | S34 | — | 0.321 | 5.511 eV |
| ▸ | S35 | — | 0.297 | 5.547 eV |
| ▸ | S36 | — | 0.003 | 5.566 eV |
| ▸ | S37 | — | 0.071 | 5.584 eV |
| ▸ | S38 | — | 0.030 | 5.602 eV |
| ▸ | S39 | — | 0.182 | 5.656 eV |
| ▸ | S40 | — | 0.144 | 5.677 eV |
| ▸ | S41 | — | 0.016 | 5.716 eV |
| ▸ | S42 | — | 0.344 | 5.735 eV |
| ▸ | S43 | — | 0.285 | 5.775 eV |
| ▸ | S44 | — | 0.185 | 5.783 eV |
| ▸ | S45 | — | 0.044 | 5.841 eV |
| ▸ | S46 | — | 0.098 | 5.892 eV |
| ▸ | S47 | — | 0.004 | 5.947 eV |
| ▸ | S48 | — | 0.042 | 5.971 eV |
| ▸ | S49 | — | 0.002 | 5.980 eV |
| ▸ | S50 | — | 0.086 | 5.984 eV |
| ▸ | S51 | — | 0.246 | 6.007 eV |
| ▸ | S52 | — | 0.000 | 6.074 eV |
| ▸ | S53 | — | 0.081 | 6.092 eV |
| ▸ | S54 | — | 0.170 | 6.101 eV |
| ▸ | S55 | — | 0.333 | 6.108 eV |
| ▸ | S56 | — | 0.008 | 6.131 eV |
| ▸ | S57 | — | 0.021 | 6.142 eV |
| ▸ | S58 | — | 0.054 | 6.157 eV |
| ▸ | S59 | — | 0.131 | 6.169 eV |
| ▸ | S60 | — | 0.203 | 6.191 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -103098.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 22:01:02
Added 2026-09-15 08:46:23
Legacy ID None
System
Full Name 3-[7,18-Difluoro-17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[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]-4-fluorobenzo[g]isoquinoline
Short Name CID138554593
PubChem CID 138554593
Formula C44H18F4N2S4
Mass 778.9 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 |
|---|---|---|---|---|---|---|---|
| 2187 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix