(2E)-1-(4-methylbenzoyl)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]indol-3-one (C30H19N3O4) - #2271

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.409 eV
LUMO+2 A 0 -0.480 eV
LUMO+1 A 0 -0.845 eV
LUMO ● A 0 -2.083 eV
HOMO ● A 2 -7.495 eV
HOMO-1 A 2 -8.144 eV
HOMO-2 A 2 -8.553 eV
HOMO-3 A 2 -8.804 eV
HOMO-4 A 2 -8.929 eV
HOMO-5 A 2 -8.989 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44063.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:58:47

Added 2026-09-15 10:05:13

Legacy ID None

System

Full Name (2E)-1-(4-methylbenzoyl)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]indol-3-one

Short Name CID169941719

Formula C30H19N3O4

Mass 485.5 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2271 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM