13-Fluorodibenzo[a,l]pyrene (C24H13F) - #1172

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 0.574 eV
LUMO+2 A 0 0.307 eV
LUMO+1 A 0 -0.432 eV
LUMO ● A 0 -1.013 eV
HOMO ● A 2 -6.692 eV
HOMO-1 A 2 -7.430 eV
HOMO-2 A 2 -8.257 eV
HOMO-3 A 2 -8.522 eV
HOMO-4 A 2 -8.849 eV
HOMO-5 A 2 -9.505 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27804.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:19:06

Added 2026-09-10 19:32:46

Legacy ID None

System

Full Name 13-Fluorodibenzo[a,l]pyrene

Short Name 13-fluorodibenzo[a,l]pyrene

PubChem CID 129734020

Formula C24H13F

Mass 320.4 u

Point Group C1

Orientation xy

Aliases 20-fluorohexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{17,22}]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene

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
1172 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM