Octacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-1(18),2(15),3(8),4,6,9,11,13,16,19,21,23,25(30),26,28-pentadecaene (C30H16) - #2086

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A2 0 0.359 eV
LUMO+2 A2 0 -0.256 eV
LUMO+1 B1 0 -0.276 eV
LUMO ● B1 0 -0.781 eV
HOMO ● A2 2 -6.787 eV
HOMO-1 B1 2 -7.241 eV
HOMO-2 A2 2 -7.675 eV
HOMO-3 A2 2 -8.346 eV
HOMO-4 B1 2 -8.400 eV
HOMO-5 B1 2 -8.629 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31358.39

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 03:49:34

Added 2026-09-14 09:22:38

Legacy ID None

System

Full Name Octacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-1(18),2(15),3(8),4,6,9,11,13,16,19,21,23,25(30),26,28-pentadecaene

Short Name tribenzo(b,n,pqr)perylene

Formula C30H16

Mass 376.5 u

Point Group C2v

Orientation yz

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
2086 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM