TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.070 | 2.818 eV |
| ▸ | S2 | A' | 0.000 | 3.145 eV |
| ▸ | S3 | A' | 0.056 | 3.433 eV |
| ▸ | S4 | A' | 2.742 | 3.660 eV |
| ▸ | S5 | A' | 0.021 | 3.812 eV |
| ▸ | S6 | A' | 0.054 | 4.034 eV |
| ▸ | S7 | A' | 0.011 | 4.208 eV |
| ▸ | S8 | A' | 0.002 | 4.385 eV |
| ▸ | S9 | A' | 0.041 | 4.692 eV |
| ▸ | S10 | A' | 2.817 | 4.792 eV |
| ▸ | S11 | A' | 0.414 | 4.856 eV |
| ▸ | S12 | A' | 0.004 | 4.911 eV |
| ▸ | S13 | A' | 0.058 | 4.968 eV |
| ▸ | S14 | A' | 0.041 | 5.077 eV |
| ▸ | S15 | A' | 0.359 | 5.336 eV |
| ▸ | S16 | A' | 0.150 | 5.376 eV |
| ▸ | S17 | A' | 0.290 | 5.456 eV |
| ▸ | S18 | A' | 0.307 | 5.501 eV |
| ▸ | S19 | A' | 0.032 | 5.514 eV |
| ▸ | S20 | A' | 0.019 | 5.562 eV |
| ▸ | S21 | A' | 0.215 | 5.662 eV |
| ▸ | S22 | A' | 0.025 | 5.701 eV |
| ▸ | S23 | A' | 0.097 | 5.774 eV |
| ▸ | S24 | A' | 0.503 | 5.871 eV |
| ▸ | S25 | A' | 0.424 | 5.916 eV |
| ▸ | S26 | A' | 0.031 | 6.038 eV |
| ▸ | S27 | A' | 0.149 | 6.077 eV |
| ▸ | S28 | A" | 0.000 | 6.082 eV |
| ▸ | S29 | A" | 0.000 | 6.110 eV |
| ▸ | S30 | A' | 0.004 | 6.192 eV |
| ▸ | S31 | A' | 0.002 | 6.310 eV |
| ▸ | S32 | A' | 0.013 | 6.339 eV |
| ▸ | S33 | A" | 0.000 | 6.345 eV |
| ▸ | S34 | A" | 0.000 | 6.371 eV |
| ▸ | S35 | A' | 0.010 | 6.398 eV |
| ▸ | S36 | A" | 0.000 | 6.410 eV |
| ▸ | S37 | A" | 0.000 | 6.450 eV |
| ▸ | S38 | A' | 0.006 | 6.463 eV |
| ▸ | S39 | A" | 0.000 | 6.492 eV |
| ▸ | S40 | A' | 0.027 | 6.500 eV |
| ▸ | S41 | A" | 0.000 | 6.535 eV |
| ▸ | S42 | A' | 0.010 | 6.542 eV |
| ▸ | S43 | A' | 0.020 | 6.555 eV |
| ▸ | S44 | A" | 0.000 | 6.604 eV |
| ▸ | S45 | A' | 0.040 | 6.631 eV |
| ▸ | S46 | A" | 0.000 | 6.667 eV |
| ▸ | S47 | A' | 0.021 | 6.676 eV |
| ▸ | S48 | A' | 0.049 | 6.702 eV |
| ▸ | S49 | A" | 0.000 | 6.713 eV |
| ▸ | S50 | A' | 0.036 | 6.742 eV |
| ▸ | S51 | A' | 0.110 | 6.800 eV |
| ▸ | S52 | A' | 0.037 | 6.837 eV |
| ▸ | S53 | A" | 0.000 | 6.855 eV |
| ▸ | S54 | A" | 0.000 | 6.881 eV |
| ▸ | S55 | A' | 0.013 | 6.893 eV |
| ▸ | S56 | A" | 0.000 | 6.899 eV |
| ▸ | S57 | A" | 0.000 | 6.912 eV |
| ▸ | S58 | A' | 0.014 | 6.936 eV |
| ▸ | S59 | A' | 0.162 | 6.958 eV |
| ▸ | S60 | A' | 0.047 | 7.044 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35569.61
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:29:47
Added 2026-09-14 09:08:50
Legacy ID None
System
Full Name Octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
Short Name octaphene
PubChem CID 5460711
Formula C34H20
Mass 428.5 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 |
|---|---|---|---|---|---|---|---|
| 2061 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix