Dinaphtho[1,2,3-fg:1',2',3'-qr]pentacene (C36H20) - #1873

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 0.465 eV
LUMO+2 Bg 0 -0.285 eV
LUMO+1 Bu 0 -0.874 eV
LUMO ● Ag 0 -1.090 eV
HOMO ● Au 2 -6.511 eV
HOMO-1 Bg 2 -6.959 eV
HOMO-2 Bu 2 -7.273 eV
HOMO-3 Bg 2 -8.208 eV
HOMO-4 Ag 2 -8.245 eV
HOMO-5 Au 2 -8.642 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37643.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 12:56:35

Added 2026-09-14 07:39:34

Legacy ID None

System

Full Name Dinaphtho[1,2,3-fg:1',2',3'-qr]pentacene

Short Name CID142086

PubChem CID 142086

Formula C36H20

Mass 452.6 u

Point Group C2h

Orientation zx

Aliases Dinaphtho(1,2,3-fg:1',2',3'-qr)pentacene
nonacyclo[17.15.1.1^{2,10}.0^{4,9}.0^{11,16}.0^{21,26}.0^{27,35}.0^{28,33}.0^{18,36}]hexatriaconta-1(34),2,4,6,8,10(36),11,13,15,17,19,21,23,25,27(35),28,30,32-octadecaene

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
1873 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM