Nonacyclo[14.14.2.02,11.03,8.04,29.012,32.017,22.023,31.025,30]dotriaconta-1(30),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23(31),24,26,28-hexadecaene (C32H16) - #1885

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 0.128 eV
LUMO+2 A" 0 -0.121 eV
LUMO+1 A" 0 -0.260 eV
LUMO ● A" 0 -1.254 eV
HOMO ● A" 2 -6.325 eV
HOMO-1 A" 2 -7.377 eV
HOMO-2 A" 2 -7.683 eV
HOMO-3 A" 2 -7.954 eV
HOMO-4 A" 2 -8.523 eV
HOMO-5 A" 2 -8.667 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33432.35

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:45:25

Legacy ID None

System

Full Name Nonacyclo[14.14.2.02,11.03,8.04,29.012,32.017,22.023,31.025,30]dotriaconta-1(30),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23(31),24,26,28-hexadecaene

Short Name CID15694993

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
1885 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM