6-(4-Chlorophenoxy)-1,3-difluoro-10H-acridin-9-one (C19H10ClF2NO2) - #1880

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 0.395 eV
LUMO+2 A 0 0.216 eV
LUMO+1 A 0 -0.019 eV
LUMO ● A 0 -0.774 eV
HOMO ● A 2 -7.597 eV
HOMO-1 A 2 -8.117 eV
HOMO-2 A 2 -8.618 eV
HOMO-3 A 2 -8.704 eV
HOMO-4 A 2 -8.866 eV
HOMO-5 A 2 -9.237 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43396.36

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:43:13

Legacy ID None

System

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

Short Name CID156010555

Formula C19H10ClF2NO2

Mass 357.7 u

Point Group C1

Orientation xz

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1880 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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ENERGY SPECTRUM