3,12-Dibromoanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione (C34H14Br2O2) - #2281

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 -0.423 eV
LUMO+2 B1 0 -0.856 eV
LUMO+1 A2 0 -1.236 eV
LUMO ● B1 0 -2.692 eV
HOMO ● A2 2 -6.941 eV
HOMO-1 B1 2 -8.224 eV
HOMO-2 A2 2 -8.372 eV
HOMO-3 A2 2 -8.927 eV
HOMO-4 B1 2 -9.062 eV
HOMO-5 A1 2 -9.073 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -179667.28

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 04:48:48

Added 2026-09-15 10:14:01

Legacy ID None

System

Full Name 3,12-Dibromoanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione

Short Name CID222032

PubChem CID 222032

Formula C34H14Br2O2

Mass 614.3 u

Point Group C2v

Orientation yz

Aliases 3,12-dibromo-5,10-dihydroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
9,24-dibromononacyclo[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(11),7,9,13,15,17,19,22(27),23,25,28(32),29,33-hexadecaene-12,21-dione

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
2281 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM