3,4-Dichlorofluoranthene (C16H8Cl2) - #1328

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 A2 0 1.372 eV
LUMO+2 B2 0 0.531 eV
LUMO+1 B2 0 -0.102 eV
LUMO ● A2 0 -1.340 eV
HOMO ● A2 2 -7.434 eV
HOMO-1 B2 2 -7.766 eV
HOMO-2 B2 2 -8.837 eV
HOMO-3 A2 2 -9.083 eV
HOMO-4 B1 2 -9.607 eV
HOMO-5 B2 2 -9.780 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41756.89

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:00:59

Legacy ID None

System

Full Name 3,4-Dichlorofluoranthene

Short Name 3,4-dichlorofluoranthene

Formula C16H8Cl2

Mass 271.1 u

Point Group C2v

Orientation zx

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
1328 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM