1,6,11-Trifluoro-4-(4-fluorophenyl)triphenylene (C24H12F4) - #1872

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 0.358 eV
LUMO+2 A 0 -0.141 eV
LUMO+1 A 0 -0.474 eV
LUMO ● A 0 -0.725 eV
HOMO ● A 2 -7.500 eV
HOMO-1 A 2 -7.925 eV
HOMO-2 A 2 -8.080 eV
HOMO-3 A 2 -8.904 eV
HOMO-4 A 2 -9.095 eV
HOMO-5 A 2 -9.554 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35939.95

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:39:07

Legacy ID None

System

Full Name 1,6,11-Trifluoro-4-(4-fluorophenyl)triphenylene

Short Name CID141764598

Formula C24H12F4

Mass 376.4 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
1872 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM