Benzo[xyz]heptaphene (C32H18) - #2011

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 0.288 eV
LUMO+2 A2 0 0.108 eV
LUMO+1 B1 0 -0.949 eV
LUMO ● A2 0 -1.284 eV
HOMO ● B1 2 -6.280 eV
HOMO-1 A2 2 -6.825 eV
HOMO-2 B1 2 -7.819 eV
HOMO-3 A2 2 -7.897 eV
HOMO-4 B1 2 -8.606 eV
HOMO-5 B1 2 -8.927 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33463.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 07:26:24

Added 2026-09-14 08:45:34

Legacy ID None

System

Full Name Benzo[xyz]heptaphene

Short Name benzo(xyz)heptaphene

PubChem CID 9104

Formula C32H18

Mass 402.5 u

Point Group C2v

Orientation yz

Aliases octacyclo[14.14.2.0^{2,11}.0^{4,9}.0^{13,31}.0^{18,27}.0^{20,25}.0^{28,32}]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(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
2011 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM