(2Z)-2-(3-oxo-1H-indol-2-ylidene)-1-[(E)-[(2Z)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indol-1-yl]diazenyl]indol-3-one (C32H18N6O4) - #2183

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 -0.508 eV
LUMO+2 A 0 -0.791 eV
LUMO+1 A 0 -1.727 eV
LUMO ● A 0 -2.076 eV
HOMO ● A 2 -6.873 eV
HOMO-1 A 2 -7.608 eV
HOMO-2 A 2 -8.065 eV
HOMO-3 A 2 -8.365 eV
HOMO-4 A 2 -8.505 eV
HOMO-5 A 2 -8.758 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50588.59

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:22:57

Added 2026-09-15 08:41:49

Legacy ID None

System

Full Name (2Z)-2-(3-oxo-1H-indol-2-ylidene)-1-[(E)-[(2Z)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indol-1-yl]diazenyl]indol-3-one

Short Name azoindigo

Formula C32H18N6O4

Mass 550.5 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2183 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM