2,5-Dimethyl-1,4-di(phenanthren-9-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (C36H24N2O2) - #2282

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 B 0 -0.210 eV
LUMO+2 A 0 -0.215 eV
LUMO+1 B 0 -0.442 eV
LUMO ● A 0 -1.326 eV
HOMO ● B 2 -6.775 eV
HOMO-1 A 2 -7.595 eV
HOMO-2 B 2 -7.699 eV
HOMO-3 A 2 -7.844 eV
HOMO-4 B 2 -7.863 eV
HOMO-5 A 2 -8.371 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44783.12

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 21:25:52

Added 2026-09-15 10:14:50

Legacy ID None

System

Full Name 2,5-Dimethyl-1,4-di(phenanthren-9-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

Short Name CID23530266

Formula C36H24N2O2

Mass 516.6 u

Point Group C2

Orientation xy

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
2282 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM