2-Azulen-1-ylpyridine (C15H11N) - #1168

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 0.997 eV
LUMO+2 A 0 0.605 eV
LUMO+1 A 0 -0.572 eV
LUMO ● A 0 -1.072 eV
HOMO ● A 2 -6.516 eV
HOMO-1 A 2 -7.798 eV
HOMO-2 A 2 -8.598 eV
HOMO-3 A 2 -8.937 eV
HOMO-4 A 2 -9.448 eV
HOMO-5 A 2 -10.074 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -17210.41

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:31:50

Legacy ID None

System

Full Name 2-Azulen-1-ylpyridine

Short Name 1-pyridylazulene

Formula C15H11N

Mass 205.3 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1168 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM