(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one (C28H16N4O4) - #1866

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 -0.541 eV
LUMO+2 B 0 -0.895 eV
LUMO+1 A 0 -0.909 eV
LUMO ● B 0 -2.315 eV
HOMO ● A 2 -7.583 eV
HOMO-1 B 2 -8.416 eV
HOMO-2 A 2 -8.994 eV
HOMO-3 B 2 -9.118 eV
HOMO-4 A 2 -9.125 eV
HOMO-5 B 2 -9.144 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43430.86

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:36:07

Legacy ID None

System

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

Short Name CID139422591

Formula C28H16N4O4

Mass 472.5 u

Point Group C2

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
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1866 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM