N-azulen-2-ylpyridine-3-carboxamide (C16H12N2O) - #1702

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 0.057 eV
LUMO+2 A 0 -0.242 eV
LUMO+1 A 0 -0.264 eV
LUMO ● A 0 -1.185 eV
HOMO ● A 2 -6.902 eV
HOMO-1 A 2 -7.254 eV
HOMO-2 A 2 -8.995 eV
HOMO-3 A 2 -9.221 eV
HOMO-4 A 2 -9.557 eV
HOMO-5 A 2 -9.898 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -21801.52

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:28:52

Legacy ID None

System

Full Name N-azulen-2-ylpyridine-3-carboxamide

Short Name n-azulen-2-ylpyridine-3-carboxamide

Formula C16H12N2O

Mass 248.3 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1702 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM