Fluoranthen-3-yl-(4-fluorophenyl)methanone (C23H13FO) - #1279

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 0.321 eV
LUMO+2 A 0 0.088 eV
LUMO+1 A 0 -0.405 eV
LUMO ● A 0 -1.416 eV
HOMO ● A 2 -7.554 eV
HOMO-1 A 2 -7.791 eV
HOMO-2 A 2 -8.524 eV
HOMO-3 A 2 -8.643 eV
HOMO-4 A 2 -9.002 eV
HOMO-5 A 2 -9.148 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28814.34

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:52:14

Legacy ID None

System

Full Name Fluoranthen-3-yl-(4-fluorophenyl)methanone

Short Name 3-(4-fluorobenzoyl)fluoranthene

Formula C23H13FO

Mass 324.4 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
1279 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM