Nonacyclo[22.6.2.02,19.03,12.04,9.05,30.013,18.021,31.028,32]dotriaconta-1(31),2(19),3(12),4(9),5,7,10,13,15,17,20,22,24(32),25,27,29-hexadecaene (C32H16) - #1900

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 0.205 eV
LUMO+2 A" 0 -0.070 eV
LUMO+1 A" 0 -0.392 eV
LUMO ● A" 0 -1.351 eV
HOMO ● A" 2 -6.240 eV
HOMO-1 A" 2 -7.270 eV
HOMO-2 A" 2 -7.755 eV
HOMO-3 A" 2 -8.038 eV
HOMO-4 A" 2 -8.417 eV
HOMO-5 A" 2 -8.842 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33432.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:54:03

Legacy ID None

System

Full Name Nonacyclo[22.6.2.02,19.03,12.04,9.05,30.013,18.021,31.028,32]dotriaconta-1(31),2(19),3(12),4(9),5,7,10,13,15,17,20,22,24(32),25,27,29-hexadecaene

Short Name CID21083014

Formula C32H16

Mass 400.5 u

Point Group Cs

Orientation xy

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
1900 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM