2-(1,3-Dioxoindol-1-ium-2-ylidene)-1-oxidoindol-3-one (C16H8N2O4) - #1520

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 B 0 -0.015 eV
LUMO+2 A 0 -0.461 eV
LUMO+1 B 0 -1.829 eV
LUMO ● A 0 -2.282 eV
HOMO ● B 2 -7.831 eV
HOMO-1 A 2 -8.905 eV
HOMO-2 A 2 -9.348 eV
HOMO-3 B 2 -9.446 eV
HOMO-4 A 2 -9.480 eV
HOMO-5 B 2 -9.496 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27875.02

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:44:54

Legacy ID None

System

Full Name 2-(1,3-Dioxoindol-1-ium-2-ylidene)-1-oxidoindol-3-one

Short Name CID362453

Formula C16H8N2O4

Mass 292.2 u

Point Group C2

Orientation xy

Geometry

Substrate

Light

Energy Mode
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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
1520 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

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Serving Binaries

Transition Matrix

ENERGY SPECTRUM