Dibenzo[a,cd]naphtho[1,8-jk]perylene (C34H18) - #1899

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 A 0 0.278 eV
LUMO+2 A 0 0.052 eV
LUMO+1 A 0 -0.354 eV
LUMO ● A 0 -1.507 eV
HOMO ● A 2 -6.072 eV
HOMO-1 A 2 -7.290 eV
HOMO-2 A 2 -7.738 eV
HOMO-3 A 2 -8.267 eV
HOMO-4 A 2 -8.317 eV
HOMO-5 A 2 -8.421 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35537.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 10:05:16

Added 2026-09-14 07:53:29

Legacy ID None

System

Full Name Dibenzo[a,cd]naphtho[1,8-jk]perylene

Short Name CID21083005

PubChem CID 21083005

Formula C34H18

Mass 426.5 u

Point Group C1

Orientation xy

Aliases nonacyclo[18.10.2.1^{2,6}.1^{7,11}.0^{17,31}.0^{24,32}.0^{25,30}.0^{15,33}.0^{16,34}]tetratriaconta-1(31),2,4,6(34),7,9,11(33),12,14,16,18,20(32),21,23,25,27,29-heptadecaene

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
1899 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM