12-Methylsulfanyl-7-pyridin-3-ylacenaphthyleno[2,1-g]quinoline (C25H16N2S) - #1876

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 0.500 eV
LUMO+2 A 0 0.366 eV
LUMO+1 A 0 -0.903 eV
LUMO ● A 0 -1.099 eV
HOMO ● A 2 -7.212 eV
HOMO-1 A 2 -7.908 eV
HOMO-2 A 2 -8.088 eV
HOMO-3 A 2 -8.419 eV
HOMO-4 A 2 -8.502 eV
HOMO-5 A 2 -8.628 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39988.35

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:41:31

Legacy ID None

System

Full Name 12-Methylsulfanyl-7-pyridin-3-ylacenaphthyleno[2,1-g]quinoline

Short Name CID15349689

Formula C25H16N2S

Mass 376.5 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
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k-Path

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Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1876 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Transition Matrix

ENERGY SPECTRUM