5,10-Dihydroanthra[9,1,2-cde]benzo[rst]pentaphene (C34H20) - #2091

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 B1 0 0.269 eV
LUMO+2 A2 0 0.262 eV
LUMO+1 B1 0 0.136 eV
LUMO ● B1 0 -1.260 eV
HOMO ● A2 2 -5.925 eV
HOMO-1 B1 2 -7.601 eV
HOMO-2 A2 2 -7.903 eV
HOMO-3 A2 2 -8.171 eV
HOMO-4 B1 2 -8.294 eV
HOMO-5 A2 2 -8.397 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35570.32

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:55:47

Added 2026-09-14 09:25:03

Legacy ID None

System

Full Name 5,10-Dihydroanthra[9,1,2-cde]benzo[rst]pentaphene

Short Name violanthrene

PubChem CID 135962

Formula C34H20

Mass 428.5 u

Point Group C2v

Orientation yz

Aliases 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(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene

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
2091 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM