2,5-Dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione (C28H20N2O2) - #1902

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 0.386 eV
LUMO+2 A 0 -0.150 eV
LUMO+1 B 0 -0.463 eV
LUMO ● A 0 -1.333 eV
HOMO ● B 2 -6.792 eV
HOMO-1 A 2 -7.716 eV
HOMO-2 B 2 -7.831 eV
HOMO-3 A 2 -8.370 eV
HOMO-4 B 2 -8.480 eV
HOMO-5 A 2 -8.499 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -36422.82

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:55:08

Legacy ID None

System

Full Name 2,5-Dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione

Short Name CID22648583

Formula C28H20N2O2

Mass 416.5 u

Point Group C2

Orientation xy

Geometry

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Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1902 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM