2,4-Di-fluorobenzo[g]chrysene (C22H12F2) - #1259

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 0.540 eV
LUMO+2 A 0 0.077 eV
LUMO+1 A 0 -0.284 eV
LUMO ● A 0 -0.800 eV
HOMO ● A 2 -7.219 eV
HOMO-1 A 2 -7.598 eV
HOMO-2 A 2 -8.106 eV
HOMO-3 A 2 -8.822 eV
HOMO-4 A 2 -9.258 eV
HOMO-5 A 2 -9.581 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28431.48

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:02:10

Added 2026-09-10 19:48:47

Legacy ID None

System

Full Name 2,4-Di-fluorobenzo[g]chrysene

Short Name 2,4-di-fluorobenzo[g]chrysene

PubChem CID 129714441

Formula C22H12F2

Mass 314.3 u

Point Group C1

Orientation xy

Aliases 9,11-difluoropentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

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
1259 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM