(2-Fluorofluoranthen-1-yl)-phenylmethanone (C23H13FO) - #1684

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 0.611 eV
LUMO+2 A 0 0.170 eV
LUMO+1 A 0 -0.697 eV
LUMO ● A 0 -1.317 eV
HOMO ● A 2 -7.567 eV
HOMO-1 A 2 -7.786 eV
HOMO-2 A 2 -8.462 eV
HOMO-3 A 2 -8.797 eV
HOMO-4 A 2 -8.863 eV
HOMO-5 A 2 -9.010 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28814.26

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:54:14

Added 2026-09-10 21:24:05

Legacy ID None

System

Full Name (2-Fluorofluoranthen-1-yl)-phenylmethanone

Short Name fluorobenzoylfluoranthene

PubChem CID 129868418

Formula C23H13FO

Mass 324.4 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1684 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM