Tetrabenzo[c,m,pqr,tuv]picene (C34H18) - #2077

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 A2 0 0.323 eV
LUMO+2 B2 0 -0.005 eV
LUMO+1 B2 0 -0.662 eV
LUMO ● A2 0 -1.461 eV
HOMO ● B2 2 -6.067 eV
HOMO-1 A2 2 -7.105 eV
HOMO-2 A2 2 -7.683 eV
HOMO-3 B2 2 -8.106 eV
HOMO-4 B2 2 -8.609 eV
HOMO-5 A2 2 -8.614 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35538.16

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:30:34

Added 2026-09-14 09:17:47

Legacy ID None

System

Full Name Tetrabenzo[c,m,pqr,tuv]picene

Short Name tetrabenzo(c,m,pqr,tuv)picene

PubChem CID 135998

Formula C34H18

Mass 426.5 u

Point Group C2v

Orientation xz

Aliases anthra[9,1,2-cde]benzo[rst]pentaphene
nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-heptadecaene
violanthrene a

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
2077 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM