TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.041 | 2.976 eV |
| ▸ | S2 | — | 0.067 | 3.506 eV |
| ▸ | S3 | — | 0.445 | 3.582 eV |
| ▸ | S4 | — | 0.919 | 4.090 eV |
| ▸ | S5 | — | 0.439 | 4.245 eV |
| ▸ | S6 | — | 0.182 | 4.412 eV |
| ▸ | S7 | — | 1.646 | 4.478 eV |
| ▸ | S8 | — | 0.031 | 4.670 eV |
| ▸ | S9 | — | 0.482 | 4.758 eV |
| ▸ | S10 | — | 0.015 | 4.774 eV |
| ▸ | S11 | — | 0.270 | 4.882 eV |
| ▸ | S12 | — | 0.102 | 4.921 eV |
| ▸ | S13 | — | 0.011 | 4.961 eV |
| ▸ | S14 | — | 0.002 | 5.055 eV |
| ▸ | S15 | — | 0.260 | 5.077 eV |
| ▸ | S16 | — | 0.035 | 5.186 eV |
| ▸ | S17 | — | 0.008 | 5.226 eV |
| ▸ | S18 | — | 0.039 | 5.274 eV |
| ▸ | S19 | — | 0.000 | 5.295 eV |
| ▸ | S20 | — | 0.009 | 5.336 eV |
| ▸ | S21 | — | 0.004 | 5.363 eV |
| ▸ | S22 | — | 0.136 | 5.374 eV |
| ▸ | S23 | — | 0.003 | 5.429 eV |
| ▸ | S24 | — | 0.264 | 5.565 eV |
| ▸ | S25 | — | 0.009 | 5.607 eV |
| ▸ | S26 | — | 0.046 | 5.639 eV |
| ▸ | S27 | — | 0.158 | 5.708 eV |
| ▸ | S28 | — | 0.148 | 5.778 eV |
| ▸ | S29 | — | 0.309 | 5.797 eV |
| ▸ | S30 | — | 0.050 | 5.862 eV |
| ▸ | S31 | — | 0.015 | 5.879 eV |
| ▸ | S32 | — | 0.370 | 5.906 eV |
| ▸ | S33 | — | 0.093 | 5.911 eV |
| ▸ | S34 | — | 0.035 | 5.920 eV |
| ▸ | S35 | — | 0.001 | 6.004 eV |
| ▸ | S36 | — | 0.083 | 6.040 eV |
| ▸ | S37 | — | 0.038 | 6.096 eV |
| ▸ | S38 | — | 0.078 | 6.155 eV |
| ▸ | S39 | — | 0.069 | 6.182 eV |
| ▸ | S40 | — | 0.011 | 6.192 eV |
| ▸ | S41 | — | 0.030 | 6.228 eV |
| ▸ | S42 | — | 0.004 | 6.268 eV |
| ▸ | S43 | — | 0.019 | 6.297 eV |
| ▸ | S44 | — | 0.001 | 6.359 eV |
| ▸ | S45 | — | 0.027 | 6.367 eV |
| ▸ | S46 | — | 0.029 | 6.419 eV |
| ▸ | S47 | — | 0.031 | 6.444 eV |
| ▸ | S48 | — | 0.033 | 6.451 eV |
| ▸ | S49 | — | 0.067 | 6.487 eV |
| ▸ | S50 | — | 0.242 | 6.491 eV |
| ▸ | S51 | — | 0.049 | 6.522 eV |
| ▸ | S52 | — | 0.004 | 6.541 eV |
| ▸ | S53 | — | 0.356 | 6.549 eV |
| ▸ | S54 | — | 0.075 | 6.584 eV |
| ▸ | S55 | — | 0.068 | 6.608 eV |
| ▸ | S56 | — | 0.143 | 6.623 eV |
| ▸ | S57 | — | 0.028 | 6.634 eV |
| ▸ | S58 | — | 0.107 | 6.682 eV |
| ▸ | S59 | — | 0.061 | 6.718 eV |
| ▸ | S60 | — | 0.068 | 6.739 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -64911.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:25:33
Added 2026-09-15 09:42:02
Legacy ID None
System
Full Name 15,20,23-Trifluoro-6-(4-phenylphenyl)-9-thiadecacyclo[23.7.1.0^{2,10}.0^{3,8}.0^{11,32}.0^{13,30}.0^{16,29}.0^{19,28}.0^{22,27}.0^{26,31}]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,19,21,23,25(33),26,28,30-hexadecaene
Short Name CID147443509
PubChem CID 147443509
Formula C44H19F3S
Mass 636.7 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2251 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix