5-Benzo[a]anthracen-1-ylpentacene (C40H24) - #2094

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 -0.039 eV
LUMO+2 A 0 -0.086 eV
LUMO+1 A 0 -0.663 eV
LUMO ● A 0 -1.677 eV
HOMO ● A 2 -5.983 eV
HOMO-1 A 2 -6.796 eV
HOMO-2 A 2 -7.430 eV
HOMO-3 A 2 -7.534 eV
HOMO-4 A 2 -7.910 eV
HOMO-5 A 2 -8.355 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41855.51

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:44:55

Added 2026-09-15 07:21:03

Legacy ID None

System

Full Name 5-Benzo[a]anthracen-1-ylpentacene

Short Name 14-tetraphenylpentacene

Formula C40H24

Mass 504.6 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
2094 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM