9,18-Dihydrobenzo[rst]phenanthro[10,1,2-cde]pentaphene (C34H20) - #2052

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 Bg 0 0.549 eV
LUMO+2 Au 0 0.181 eV
LUMO+1 Au 0 -0.063 eV
LUMO ● Bg 0 -1.242 eV
HOMO ● Au 2 -5.928 eV
HOMO-1 Bg 2 -7.500 eV
HOMO-2 Bg 2 -8.067 eV
HOMO-3 Bg 2 -8.254 eV
HOMO-4 Au 2 -8.274 eV
HOMO-5 Au 2 -8.426 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35570.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:34:44

Added 2026-09-14 09:04:34

Legacy ID None

System

Full Name 9,18-Dihydrobenzo[rst]phenanthro[10,1,2-cde]pentaphene

Short Name isoviolanthrene

PubChem CID 138237

Formula C34H20

Mass 428.5 u

Point Group C2h

Orientation xy

Aliases Dinaphtho[1,3-cd:1',2',3'-lm]perylene, 9,18-dihydro-
Isoviolanthren
nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-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
2052 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM