3,6-Diphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione (C18H12N2O2) - #1605

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 0.577 eV
LUMO+2 B 0 0.545 eV
LUMO+1 B 0 -0.011 eV
LUMO ● A 0 -1.794 eV
HOMO ● B 2 -6.838 eV
HOMO-1 A 2 -8.826 eV
HOMO-2 B 2 -8.930 eV
HOMO-3 A 2 -9.003 eV
HOMO-4 A 2 -9.021 eV
HOMO-5 B 2 -9.069 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25923.81

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:04:38

Legacy ID None

System

Full Name 3,6-Diphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione

Short Name DPP

Formula C18H12N2O2

Mass 288.3 u

Point Group C2

Orientation xy

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1605 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Transition Matrix

ENERGY SPECTRUM