(6Z)-3-methylidene-6-(pyren-1-ylmethylidene)piperazine-2,5-dione (C22H14N2O2) - #1508

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 0.419 eV
LUMO+2 A 0 -0.131 eV
LUMO+1 A 0 -0.532 eV
LUMO ● A 0 -1.316 eV
HOMO ● A 2 -6.925 eV
HOMO-1 A 2 -7.967 eV
HOMO-2 A 2 -8.380 eV
HOMO-3 A 2 -8.429 eV
HOMO-4 A 2 -8.920 eV
HOMO-5 A 2 -9.470 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30104.68

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:41:23

Legacy ID None

System

Full Name (6Z)-3-methylidene-6-(pyren-1-ylmethylidene)piperazine-2,5-dione

Short Name CID166632055

Formula C22H14N2O2

Mass 338.4 u

Point Group C1

Orientation xz

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1508 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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ENERGY SPECTRUM