TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 2.708 | 2.328 eV |
| ▸ | S2 | — | 0.007 | 2.954 eV |
| ▸ | S3 | — | 0.009 | 3.348 eV |
| ▸ | S4 | — | 0.000 | 3.448 eV |
| ▸ | S5 | — | 0.012 | 3.541 eV |
| ▸ | S6 | — | 0.015 | 3.657 eV |
| ▸ | S7 | — | 0.008 | 3.737 eV |
| ▸ | S8 | — | 0.007 | 3.849 eV |
| ▸ | S9 | — | 0.006 | 3.856 eV |
| ▸ | S10 | — | 0.003 | 3.971 eV |
| ▸ | S11 | — | 0.056 | 4.130 eV |
| ▸ | S12 | — | 0.003 | 4.167 eV |
| ▸ | S13 | — | 0.006 | 4.223 eV |
| ▸ | S14 | — | 0.269 | 4.276 eV |
| ▸ | S15 | — | 0.034 | 4.441 eV |
| ▸ | S16 | — | 0.010 | 4.457 eV |
| ▸ | S17 | — | 1.963 | 4.489 eV |
| ▸ | S18 | — | 0.008 | 4.571 eV |
| ▸ | S19 | — | 0.052 | 4.616 eV |
| ▸ | S20 | — | 0.023 | 4.684 eV |
| ▸ | S21 | — | 0.303 | 4.740 eV |
| ▸ | S22 | — | 0.833 | 4.782 eV |
| ▸ | S23 | — | 0.080 | 4.823 eV |
| ▸ | S24 | — | 0.052 | 4.948 eV |
| ▸ | S25 | — | 0.001 | 4.966 eV |
| ▸ | S26 | — | 0.036 | 4.989 eV |
| ▸ | S27 | — | 0.001 | 5.032 eV |
| ▸ | S28 | — | 0.002 | 5.076 eV |
| ▸ | S29 | — | 0.045 | 5.100 eV |
| ▸ | S30 | — | 0.003 | 5.119 eV |
| ▸ | S31 | — | 0.231 | 5.184 eV |
| ▸ | S32 | — | 0.122 | 5.196 eV |
| ▸ | S33 | — | 0.024 | 5.207 eV |
| ▸ | S34 | — | 0.093 | 5.244 eV |
| ▸ | S35 | — | 0.650 | 5.290 eV |
| ▸ | S36 | — | 0.116 | 5.314 eV |
| ▸ | S37 | — | 0.005 | 5.362 eV |
| ▸ | S38 | — | 0.003 | 5.387 eV |
| ▸ | S39 | — | 0.000 | 5.407 eV |
| ▸ | S40 | — | 0.011 | 5.427 eV |
| ▸ | S41 | — | 0.048 | 5.432 eV |
| ▸ | S42 | — | 0.314 | 5.445 eV |
| ▸ | S43 | — | 0.064 | 5.476 eV |
| ▸ | S44 | — | 0.039 | 5.499 eV |
| ▸ | S45 | — | 0.008 | 5.505 eV |
| ▸ | S46 | — | 0.055 | 5.524 eV |
| ▸ | S47 | — | 0.001 | 5.543 eV |
| ▸ | S48 | — | 0.107 | 5.574 eV |
| ▸ | S49 | — | 0.000 | 5.583 eV |
| ▸ | S50 | — | 0.085 | 5.627 eV |
| ▸ | S51 | — | 0.014 | 5.651 eV |
| ▸ | S52 | — | 0.054 | 5.682 eV |
| ▸ | S53 | — | 0.002 | 5.722 eV |
| ▸ | S54 | — | 0.000 | 5.748 eV |
| ▸ | S55 | — | 0.102 | 5.786 eV |
| ▸ | S56 | — | 0.082 | 5.798 eV |
| ▸ | S57 | — | 0.017 | 5.823 eV |
| ▸ | S58 | — | 0.046 | 5.842 eV |
| ▸ | S59 | — | 0.112 | 5.861 eV |
| ▸ | S60 | — | 0.001 | 5.874 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -79154.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 04:47:19
Added 2026-09-15 09:57:04
Legacy ID None
System
Full Name 23-Fluoro-34,41-bis(3-fluorophenyl)hexadecacyclo[26.21.2.2^{2,5}.2^{29,32}.1^{9,13}.0^{3,24}.0^{4,21}.0^{6,20}.0^{8,18}.0^{25,50}.0^{30,46}.0^{31,43}.0^{33,42}.0^{35,40}.0^{47,51}.0^{17,54}]hexapentaconta-1(50),2,4,6(20),7,9,11,13(54),14,16,18,21,23,25,27,29(53),30(46),31(43),32(52),33,35,37,39,41,44,47(51),48,55-octacosaene
Short Name CID163542521
PubChem CID 163542521
Formula C68H31F3
Mass 905.0 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 |
|---|---|---|---|---|---|---|---|
| 2265 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix