2,5-Dimethyl-1,4-bis(5-methylquinolin-8-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (C28H22N4O2) - #1965

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 0.338 eV
LUMO+2 A 0 -0.257 eV
LUMO+1 B 0 -0.711 eV
LUMO ● A 0 -1.227 eV
HOMO ● B 2 -6.363 eV
HOMO-1 A 2 -7.871 eV
HOMO-2 A 2 -7.969 eV
HOMO-3 B 2 -8.055 eV
HOMO-4 A 2 -8.452 eV
HOMO-5 B 2 -8.565 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39435.53

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:23:36

Legacy ID None

System

Full Name 2,5-Dimethyl-1,4-bis(5-methylquinolin-8-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

Short Name CID57589327

Formula C28H22N4O2

Mass 446.5 u

Point Group C2

Orientation xy

Geometry

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1965 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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ENERGY SPECTRUM