Undecacyclo[22.10.2.23,10.02,23.04,9.05,22.06,19.07,16.08,13.028,36.031,35]octatriaconta-1(34),2,4,6(19),7(16),8(13),9,11,14,17,20,22,24,26,28(36),29,31(35),32,37-nonadecaene (C38H18) - #1813

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 B 0 0.086 eV
LUMO+2 A 0 -0.266 eV
LUMO+1 B 0 -0.845 eV
LUMO ● A 0 -0.974 eV
HOMO ● B 2 -6.510 eV
HOMO-1 A 2 -6.769 eV
HOMO-2 B 2 -7.416 eV
HOMO-3 A 2 -7.772 eV
HOMO-4 B 2 -8.393 eV
HOMO-5 A 2 -8.442 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39686.39

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:08:36

Legacy ID None

System

Full Name Undecacyclo[22.10.2.23,10.02,23.04,9.05,22.06,19.07,16.08,13.028,36.031,35]octatriaconta-1(34),2,4,6(19),7(16),8(13),9,11,14,17,20,22,24,26,28(36),29,31(35),32,37-nonadecaene

Short Name CID101951788

Formula C38H18

Mass 474.6 u

Point Group C2

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
1813 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM