(2E)-1-(4-methylphenyl)-2-[1-(4-methylphenyl)-3-oxoindol-2-ylidene]indol-3-one (C30H22N2O2) - #1895

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 0.777 eV
LUMO+2 A 0 0.700 eV
LUMO+1 A 0 -0.043 eV
LUMO ● A 0 -1.751 eV
HOMO ● A 2 -6.588 eV
HOMO-1 A 2 -7.701 eV
HOMO-2 A 2 -7.991 eV
HOMO-3 A 2 -8.283 eV
HOMO-4 A 2 -8.506 eV
HOMO-5 A 2 -8.571 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -38528.30

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:51:07

Legacy ID None

System

Full Name (2E)-1-(4-methylphenyl)-2-[1-(4-methylphenyl)-3-oxoindol-2-ylidene]indol-3-one

Short Name CID178001741

Formula C30H22N2O2

Mass 442.5 u

Point Group C1

Orientation xy

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
1895 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Serving Binaries

Transition Matrix

ENERGY SPECTRUM