2,5-Dimethyl-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione (C20H16N2O2) - #1488

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 Au 0 0.667 eV
LUMO+2 Ag 0 0.658 eV
LUMO+1 Ag 0 0.190 eV
LUMO ● Au 0 -1.549 eV
HOMO ● Ag 2 -6.689 eV
HOMO-1 Au 2 -8.396 eV
HOMO-2 Ag 2 -8.685 eV
HOMO-3 Au 2 -8.786 eV
HOMO-4 Ag 2 -8.849 eV
HOMO-5 Au 2 -8.919 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28062.44

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:18:36

Added 2026-09-10 20:35:47

Legacy ID None

System

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

Short Name CID13803440

PubChem CID 13803440

Formula C20H16N2O2

Mass 316.4 u

Point Group Ci

Orientation xy

Aliases 1,4-diketo-2,5-dimethyl-3,6-diphenylpyrrolo-[3,4-c]-pyrrole
2,5-dimethyl-1,4-dioxo-3,6-diphenylpyrrolo[3,4-c]pyrrole
2,5-Dimethyl-3,6-diphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
2,5-Dimethyl-3,6-diphenyl-2h,5H-pyrrolo[3,4-c]pyrrole-1,4-dione

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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Broadening
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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1488 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM