REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A' | 0 | 0.333 eV | ||
| LUMO+2 | A" | 0 | -0.271 eV | ||
| LUMO+1 | A' | 0 | -0.366 eV | ||
| LUMO ● | A' | 0 | -1.050 eV | ||
| HOMO ● | A" | 2 | -6.484 eV | ||
| HOMO-1 | A' | 2 | -7.258 eV | ||
| HOMO-2 | A" | 2 | -7.506 eV | ||
| HOMO-3 | A" | 2 | -8.321 eV | ||
| HOMO-4 | A' | 2 | -8.325 eV | ||
| HOMO-5 | A' | 2 | -8.556 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35537.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:44:04
Added 2026-09-14 07:34:09
Legacy ID None
System
Full Name Dibenzo[fg,ij]naphtho[1,2,3,4-rst]pentaphene
Short Name CID136155
PubChem CID 136155
Formula C34H18
Mass 426.5 u
Point Group Cs
Orientation zx
Aliases nonacyclo[20.12.0.0^{2,15}.0^{3,8}.0^{4,33}.0^{9,14}.0^{16,21}.0^{23,28}.0^{29,34}]tetratriaconta-1(22),2(15),3(8),4,6,9,11,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1862 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix