2-(3-Oxo-1-phenylindol-2-ylidene)-1-phenylindol-3-one (C28H18N2O2) - #1894

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 0.486 eV
LUMO+2 A 0 0.262 eV
LUMO+1 B 0 -0.079 eV
LUMO ● A 0 -1.699 eV
HOMO ● B 2 -6.738 eV
HOMO-1 A 2 -7.814 eV
HOMO-2 B 2 -8.254 eV
HOMO-3 B 2 -8.663 eV
HOMO-4 B 2 -8.777 eV
HOMO-5 A 2 -8.822 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -36388.98

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:50:34

Legacy ID None

System

Full Name 2-(3-Oxo-1-phenylindol-2-ylidene)-1-phenylindol-3-one

Short Name CID177860998

Formula C28H18N2O2

Mass 414.5 u

Point Group C2

Orientation xy

Geometry

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Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1894 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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ENERGY SPECTRUM