(3E)-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one (C20H15NO) - #1531

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 0.995 eV
LUMO+2 A 0 0.103 eV
LUMO+1 A 0 -1.100 eV
LUMO ● A 0 -1.328 eV
HOMO ● A 2 -6.563 eV
HOMO-1 A 2 -7.447 eV
HOMO-2 A 2 -7.980 eV
HOMO-3 A 2 -8.330 eV
HOMO-4 A 2 -8.870 eV
HOMO-5 A 2 -9.934 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -24508.07

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:47:24

Legacy ID None

System

Full Name (3E)-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one

Short Name CID52941426

Formula C20H15NO

Mass 285.3 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1531 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM