Pyreno[4,5-e]pyrene (C30H16) - #1994

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 Bu 0 0.226 eV
LUMO+2 Ag 0 -0.197 eV
LUMO+1 Au 0 -0.234 eV
LUMO ● Bg 0 -0.979 eV
HOMO ● Bu 2 -6.523 eV
HOMO-1 Ag 2 -7.386 eV
HOMO-2 Au 2 -7.479 eV
HOMO-3 Bg 2 -7.882 eV
HOMO-4 Bu 2 -8.548 eV
HOMO-5 Au 2 -8.890 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31357.56

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 04:03:50

Added 2026-09-14 08:37:41

Legacy ID None

System

Full Name Pyreno[4,5-e]pyrene

Short Name CID9797

PubChem CID 9797

Formula C30H16

Mass 376.5 u

Point Group C2h

Orientation xy

Aliases octacyclo[14.10.2.2^{7,10}.0^{2,15}.0^{3,8}.0^{9,14}.0^{20,28}.0^{23,27}]triaconta-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24,29-pentadecaene
Tetrabenzo[de,hi,mn,qr]naphthacene
tetrabenzo[de,hi,mn,qr]tetracene

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
1994 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM