(2E)-1-methyl-2-(1-methyl-3-oxoindol-2-ylidene)indol-3-one (C18H14N2O2) - #1540

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 1.143 eV
LUMO+2 B 0 0.733 eV
LUMO+1 A 0 -0.165 eV
LUMO ● B 0 -1.826 eV
HOMO ● A 2 -6.624 eV
HOMO-1 B 2 -7.797 eV
HOMO-2 A 2 -8.670 eV
HOMO-3 A 2 -8.821 eV
HOMO-4 B 2 -8.895 eV
HOMO-5 A 2 -9.081 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25955.67

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:50:07

Legacy ID None

System

Full Name (2E)-1-methyl-2-(1-methyl-3-oxoindol-2-ylidene)indol-3-one

Short Name CID5378349

Formula C18H14N2O2

Mass 290.3 u

Point Group C2

Orientation xy

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1540 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM