Pyreno[4,5-b]pyreno[4',5':4,5]thieno[2,3-d]thiophene (C34H16S2) - #2290

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Au 0 0.022 eV
LUMO+2 Bg 0 -0.098 eV
LUMO+1 Au 0 -0.637 eV
LUMO ● Bg 0 -1.074 eV
HOMO ● Au 2 -6.596 eV
HOMO-1 Bg 2 -7.122 eV
HOMO-2 Au 2 -7.326 eV
HOMO-3 Bg 2 -7.891 eV
HOMO-4 Au 2 -8.096 eV
HOMO-5 Au 2 -8.259 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -57178.09

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:25:47

Added 2026-09-15 10:21:31

Legacy ID None

System

Full Name Pyreno[4,5-b]pyreno[4',5':4,5]thieno[2,3-d]thiophene

Short Name CID53308493

PubChem CID 53308493

Formula C34H16S2

Mass 488.6 u

Point Group C2h

Orientation xy

Aliases 4,20-dithiadecacyclo[20.10.2.2^{10,13}.0^{2,21}.0^{3,19}.0^{5,18}.0^{6,11}.0^{12,17}.0^{26,34}.0^{29,33}]hexatriaconta-1(32),2(21),3(19),5(18),6,8,10,12,14,16,22,24,26(34),27,29(33),30,35-heptadecaene

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2290 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM