8,9-Difluorofluoranthene (C16H8F2) - #1428

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 1.671 eV
LUMO+2 B2 0 0.640 eV
LUMO+1 B2 0 -0.033 eV
LUMO ● A2 0 -1.166 eV
HOMO ● A2 2 -7.630 eV
HOMO-1 B2 2 -7.716 eV
HOMO-2 B2 2 -8.539 eV
HOMO-3 A2 2 -9.350 eV
HOMO-4 B2 2 -10.167 eV
HOMO-5 A1 2 -11.014 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22144.43

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:21:11

Legacy ID None

System

Full Name 8,9-Difluorofluoranthene

Short Name 8,9-difluorofluoranthene

Formula C16H8F2

Mass 238.2 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
1428 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM