2-(3-Pyridin-2-ylazulen-1-yl)pyridine (C20H14N2) - #1197

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 0.571 eV
LUMO+2 A 0 0.262 eV
LUMO+1 A 0 -0.716 eV
LUMO ● A 0 -1.106 eV
HOMO ● A 2 -6.442 eV
HOMO-1 A 2 -7.660 eV
HOMO-2 A 2 -8.604 eV
HOMO-3 A 2 -8.724 eV
HOMO-4 A 2 -8.814 eV
HOMO-5 A 2 -9.049 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23933.83

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:37:34

Legacy ID None

System

Full Name 2-(3-Pyridin-2-ylazulen-1-yl)pyridine

Short Name 2-(3-pyridin-2-ylazulen-1-yl)pyridine

Formula C20H14N2

Mass 282.3 u

Point Group C1

Orientation xy

Geometry

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1197 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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ENERGY SPECTRUM