1-(3,5-Dimethylphenyl)-12-phenyltriphenylene (C32H24) - #1768

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 0.533 eV
LUMO+2 A 0 0.096 eV
LUMO+1 A 0 -0.246 eV
LUMO ● A 0 -0.272 eV
HOMO ● A 2 -7.140 eV
HOMO-1 A 2 -7.172 eV
HOMO-2 A 2 -7.647 eV
HOMO-3 A 2 -7.852 eV
HOMO-4 A 2 -8.076 eV
HOMO-5 A 2 -8.412 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33560.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:50:27

Legacy ID None

System

Full Name 1-(3,5-Dimethylphenyl)-12-phenyltriphenylene

Short Name 1-(3,5-dimethylphenyl)-12-phenyltriphenylene

Formula C32H24

Mass 408.5 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
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1768 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM