Dinaphtho[1,3-cd:1',2',3'-lm]perylene-9,18-dione (C34H16O2) - #2053

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 A 0 -0.195 eV
LUMO+2 A 0 -0.507 eV
LUMO+1 A 0 -1.014 eV
LUMO ● A 0 -2.471 eV
HOMO ● A 2 -6.779 eV
HOMO-1 A 2 -8.013 eV
HOMO-2 A 2 -8.703 eV
HOMO-3 A 2 -8.783 eV
HOMO-4 A 2 -8.832 eV
HOMO-5 A 2 -8.839 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39600.29

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 13:41:51

Added 2026-09-14 09:05:10

Legacy ID None

System

Full Name Dinaphtho[1,3-cd:1',2',3'-lm]perylene-9,18-dione

Short Name isoviolanthrone

PubChem CID 67189

Formula C34H16O2

Mass 456.5 u

Point Group C1

Orientation xz

Aliases Benzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione
Dinaphtho(1,2,3-cd:1',2',3'-lm)perylene-9,18-dione
Isothrene
Izodibenzantron
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(30),2(34),3,5(33),6,8,10,13,15,17,19,21,23,25,28,31-hexadecaene-12,27-dione
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(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione
Vat Violet 10

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
2053 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM