Decacyclo[22.10.2.22,5.03,16.04,9.010,15.017,35.018,23.028,36.029,34]octatriaconta-1,3(16),4,6,8,10,12,14,17(35),18,20,22,24,26,28(36),29,31,33,37-nonadecaene (C38H20) - #2064

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 A 0 0.008 eV
LUMO+2 A 0 -0.236 eV
LUMO+1 A 0 -0.536 eV
LUMO ● A 0 -1.083 eV
HOMO ● A 2 -6.501 eV
HOMO-1 A 2 -7.076 eV
HOMO-2 A 2 -7.542 eV
HOMO-3 A 2 -7.735 eV
HOMO-4 A 2 -8.243 eV
HOMO-5 A 2 -8.379 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39717.68

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 09:10:37

Legacy ID None

System

Full Name Decacyclo[22.10.2.22,5.03,16.04,9.010,15.017,35.018,23.028,36.029,34]octatriaconta-1,3(16),4,6,8,10,12,14,17(35),18,20,22,24,26,28(36),29,31,33,37-nonadecaene

Short Name pentabenzo[a,cd,f,j,lm]perylene

Formula C38H20

Mass 476.6 u

Point Group C1

Orientation xy

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
2064 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM