22-Fluoropentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (C22H13F) - #1432

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 0.700 eV
LUMO+2 A 0 0.147 eV
LUMO+1 A 0 -0.234 eV
LUMO ● A 0 -0.717 eV
HOMO ● A 2 -7.113 eV
HOMO-1 A 2 -7.510 eV
HOMO-2 A 2 -8.007 eV
HOMO-3 A 2 -8.723 eV
HOMO-4 A 2 -9.168 eV
HOMO-5 A 2 -9.536 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25730.46

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:21:59

Legacy ID None

System

Full Name 22-Fluoropentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

Short Name 9-fluorobenzo[g]chrysene

Formula C22H13F

Mass 296.3 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
1432 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM