Fluoranthen-8-yl-(4-fluorophenyl)methanone (C23H13FO) - #1413

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 0.391 eV
LUMO+2 A 0 0.023 eV
LUMO+1 A 0 -0.491 eV
LUMO ● A 0 -1.370 eV
HOMO ● A 2 -7.617 eV
HOMO-1 A 2 -7.853 eV
HOMO-2 A 2 -8.542 eV
HOMO-3 A 2 -8.595 eV
HOMO-4 A 2 -8.990 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] -28814.42

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:17:57

Legacy ID None

System

Full Name Fluoranthen-8-yl-(4-fluorophenyl)methanone

Short Name 8-(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
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1413 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM