Dibenzo[jk,uv]dinaphtho[2,1,8,7-defg:2',1',8',7'-opqr]pentacene (C38H18) - #1859

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 B 0 0.158 eV
LUMO+2 B 0 -0.254 eV
LUMO+1 A 0 -0.468 eV
LUMO ● A 0 -1.470 eV
HOMO ● B 2 -6.111 eV
HOMO-1 B 2 -7.134 eV
HOMO-2 A 2 -7.419 eV
HOMO-3 A 2 -7.808 eV
HOMO-4 B 2 -8.355 eV
HOMO-5 A 2 -8.530 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39686.26

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:28:02

Added 2026-09-14 07:32:18

Legacy ID None

System

Full Name Dibenzo[jk,uv]dinaphtho[2,1,8,7-defg:2',1',8',7'-opqr]pentacene

Short Name CID136011

PubChem CID 136011

Formula C38H18

Mass 474.6 u

Point Group C2

Orientation xy

Aliases Dibenzo(jk,uv)dinaphtho(2,1,8,7-defg:2',1',8',7'-opqr)pentacene
Dibenzo[jk,uv]dinaphtho(2,1,8,7-defg:2',1',8',7'-opqr)pentacene
undecacyclo[20.16.0.0^{2,7}.0^{3,20}.0^{4,17}.0^{5,14}.0^{6,11}.0^{21,26}.0^{23,36}.0^{24,33}.0^{25,30}]octatriaconta-1,3(20),4(17),5(14),6(11),7,9,12,15,18,21,23(36),24(33),25(30),26,28,31,34,37-nonadecaene

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
1859 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM