Tetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene (C16H10) - #1567

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 B1g 0 1.930 eV
LUMO+2 B3g 0 0.220 eV
LUMO+1 B2u 0 -1.140 eV
LUMO ● Au 0 -1.240 eV
HOMO ● B2u 2 -6.625 eV
HOMO-1 B1g 2 -7.008 eV
HOMO-2 B3g 2 -7.711 eV
HOMO-3 Au 2 -9.554 eV
HOMO-4 B2u 2 -10.560 eV
HOMO-5 Ag 2 -10.574 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -16740.39

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:56:23

Legacy ID None

System

Full Name Tetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene

Short Name azuleno(2,1,8-ija)azulene

Formula C16H10

Mass 202.3 u

Point Group D2h

Orientation zx

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
1567 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM