Azulen-1-yl(phenyl)diazene (C16H12N2) - #1761

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 1.027 eV
LUMO+2 A 0 0.167 eV
LUMO+1 A 0 -1.228 eV
LUMO ● A 0 -1.356 eV
HOMO ● A 2 -6.667 eV
HOMO-1 A 2 -7.863 eV
HOMO-2 A 2 -8.050 eV
HOMO-3 A 2 -8.489 eV
HOMO-4 A 2 -8.625 eV
HOMO-5 A 2 -10.258 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -19752.58

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-11 07:59:04

Legacy ID None

System

Full Name Azulen-1-yl(phenyl)diazene

Short Name 1-(1-azulenyl)-2-phenyldiazene

Formula C16H12N2

Mass 232.3 u

Point Group C1

Orientation xz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1761 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM