(2E)-2-(3-oxo-1H-indol-2-ylidene)-1-[4-[(2E)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indole-1-carbonyl]benzoyl]indol-3-one (C40H22N4O6) - #2329

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 -0.364 eV
LUMO+2 A 0 -1.145 eV
LUMO+1 B 0 -2.018 eV
LUMO ● A 0 -2.046 eV
HOMO ● B 2 -7.166 eV
HOMO-1 A 2 -7.177 eV
HOMO-2 B 2 -8.149 eV
HOMO-3 A 2 -8.161 eV
HOMO-4 B 2 -8.852 eV
HOMO-5 A 2 -8.889 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -60066.14

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 14:10:19

Added 2026-09-15 10:58:30

Legacy ID None

System

Full Name (2E)-2-(3-oxo-1H-indol-2-ylidene)-1-[4-[(2E)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indole-1-carbonyl]benzoyl]indol-3-one

Short Name CID89504840

Formula C40H22N4O6

Mass 654.6 u

Point Group C2

Orientation xz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Intensity Scale
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2329 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM