1,3-Difluoro-6-phenyl-10H-acridin-9-one (C19H11F2NO) - #1176

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 0.568 eV
LUMO+2 A 0 0.445 eV
LUMO+1 A 0 -0.017 eV
LUMO ● A 0 -0.917 eV
HOMO ● A 2 -7.509 eV
HOMO-1 A 2 -8.159 eV
HOMO-2 A 2 -8.588 eV
HOMO-3 A 2 -8.821 eV
HOMO-4 A 2 -8.858 eV
HOMO-5 A 2 -9.170 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28842.21

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:33:37

Legacy ID None

System

Full Name 1,3-Difluoro-6-phenyl-10H-acridin-9-one

Short Name 1,3-Difluoro-6-phenyl-10H-acridin-9-one

Formula C19H11F2NO

Mass 307.3 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1176 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM