TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.080 | 3.310 eV |
| ▸ | S2 | A' | 0.006 | 3.591 eV |
| ▸ | S3 | A' | 0.681 | 4.142 eV |
| ▸ | S4 | A' | 0.772 | 4.201 eV |
| ▸ | S5 | A' | 0.149 | 4.334 eV |
| ▸ | S6 | A' | 0.002 | 4.613 eV |
| ▸ | S7 | A' | 0.122 | 4.721 eV |
| ▸ | S8 | A' | 0.141 | 4.818 eV |
| ▸ | S9 | A' | 0.063 | 4.868 eV |
| ▸ | S10 | A" | 0.000 | 5.126 eV |
| ▸ | S11 | A' | 0.174 | 5.139 eV |
| ▸ | S12 | A" | 0.000 | 5.146 eV |
| ▸ | S13 | A' | 0.012 | 5.230 eV |
| ▸ | S14 | A' | 1.002 | 5.293 eV |
| ▸ | S15 | A' | 0.179 | 5.370 eV |
| ▸ | S16 | A' | 0.877 | 5.436 eV |
| ▸ | S17 | A' | 0.226 | 5.487 eV |
| ▸ | S18 | A" | 0.000 | 5.539 eV |
| ▸ | S19 | A' | 0.272 | 5.552 eV |
| ▸ | S20 | A' | 0.000 | 5.642 eV |
| ▸ | S21 | A' | 0.008 | 5.764 eV |
| ▸ | S22 | A' | 0.133 | 5.937 eV |
| ▸ | S23 | A' | 0.056 | 5.970 eV |
| ▸ | S24 | A' | 0.018 | 5.997 eV |
| ▸ | S25 | A' | 0.296 | 6.095 eV |
| ▸ | S26 | A' | 0.791 | 6.178 eV |
| ▸ | S27 | A' | 0.014 | 6.195 eV |
| ▸ | S28 | A" | 0.001 | 6.216 eV |
| ▸ | S29 | A' | 0.034 | 6.329 eV |
| ▸ | S30 | A" | 0.003 | 6.366 eV |
| ▸ | S31 | A" | 0.003 | 6.376 eV |
| ▸ | S32 | A' | 0.083 | 6.382 eV |
| ▸ | S33 | A' | 0.091 | 6.471 eV |
| ▸ | S34 | A" | 0.000 | 6.493 eV |
| ▸ | S35 | A' | 0.064 | 6.512 eV |
| ▸ | S36 | A' | 0.076 | 6.554 eV |
| ▸ | S37 | A' | 0.019 | 6.595 eV |
| ▸ | S38 | A' | 0.005 | 6.631 eV |
| ▸ | S39 | A" | 0.003 | 6.644 eV |
| ▸ | S40 | A" | 0.000 | 6.645 eV |
| ▸ | S41 | A' | 0.024 | 6.658 eV |
| ▸ | S42 | A" | 0.001 | 6.671 eV |
| ▸ | S43 | A' | 0.019 | 6.688 eV |
| ▸ | S44 | A' | 0.023 | 6.743 eV |
| ▸ | S45 | A" | 0.001 | 6.755 eV |
| ▸ | S46 | A' | 0.010 | 6.842 eV |
| ▸ | S47 | A" | 0.000 | 6.885 eV |
| ▸ | S48 | A' | 0.613 | 6.899 eV |
| ▸ | S49 | A' | 0.391 | 6.948 eV |
| ▸ | S50 | A" | 0.003 | 6.949 eV |
| ▸ | S51 | A' | 0.030 | 6.995 eV |
| ▸ | S52 | A" | 0.013 | 6.998 eV |
| ▸ | S53 | A" | 0.001 | 7.006 eV |
| ▸ | S54 | A' | 0.010 | 7.016 eV |
| ▸ | S55 | A" | 0.003 | 7.039 eV |
| ▸ | S56 | A' | 0.019 | 7.103 eV |
| ▸ | S57 | A' | 0.170 | 7.148 eV |
| ▸ | S58 | A' | 0.012 | 7.215 eV |
| ▸ | S59 | A" | 0.000 | 7.225 eV |
| ▸ | S60 | A' | 0.094 | 7.241 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40972.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:15:47
Added 2026-09-14 08:24:52
Legacy ID None
System
Full Name 21,22-Difluoro-5-phenylheptacyclo[14.10.2.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,28}.0^{23,27}]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene
Short Name CID57688923
PubChem CID 57688923
Formula C34H18F2
Mass 464.5 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1967 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix