6-(4-Chloroanilino)-1,3-difluoro-10H-acridin-9-one (C19H11ClF2N2O) - #1882

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 0.495 eV
LUMO+2 A 0 0.263 eV
LUMO+1 A 0 0.041 eV
LUMO ● A 0 -0.711 eV
HOMO ● A 2 -7.232 eV
HOMO-1 A 2 -7.583 eV
HOMO-2 A 2 -8.509 eV
HOMO-3 A 2 -8.753 eV
HOMO-4 A 2 -8.833 eV
HOMO-5 A 2 -9.165 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -42855.79

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:44:00

Legacy ID None

System

Full Name 6-(4-Chloroanilino)-1,3-difluoro-10H-acridin-9-one

Short Name CID156016741

Formula C19H11ClF2N2O

Mass 356.8 u

Point Group C1

Orientation xz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1882 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

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Serving Binaries

Transition Matrix

ENERGY SPECTRUM