Tetrabenzo[de,hi,op,st]pentacene (C34H18) - #2078

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 B 0 0.584 eV
LUMO+2 A 0 0.274 eV
LUMO+1 B 0 -0.523 eV
LUMO ● A 0 -1.769 eV
HOMO ● B 2 -5.796 eV
HOMO-1 A 2 -7.224 eV
HOMO-2 B 2 -8.113 eV
HOMO-3 A 2 -8.299 eV
HOMO-4 B 2 -8.303 eV
HOMO-5 B 2 -8.430 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35537.36

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:53:12

Added 2026-09-14 09:18:22

Legacy ID None

System

Full Name Tetrabenzo[de,hi,op,st]pentacene

Short Name tetrabenzo(de,hi,op,st)pentacene

PubChem CID 136016

Formula C34H18

Mass 426.5 u

Point Group C2

Orientation xy

Aliases nonacyclo[15.13.1.1^{2,12}.1^{3,7}.1^{18,22}.0^{27,31}.0^{11,34}.0^{16,33}.0^{26,32}]tetratriaconta-1,3,5,7(34),8,10,12(33),13,15,17(31),18,20,22(32),23,25,27,29-heptadecaene
tetrabenzo-[de,hi,op,st]pentacene
tetrabenzo[de, hi, op, st]pentacene

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
2078 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM