12,24-Dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (C22H12S2) - #1458

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 Bg 0 0.432 eV
LUMO+2 Au 0 0.423 eV
LUMO+1 Au 0 0.107 eV
LUMO ● Bg 0 -0.759 eV
HOMO ● Au 2 -6.836 eV
HOMO-1 Au 2 -7.328 eV
HOMO-2 Bg 2 -7.888 eV
HOMO-3 Bg 2 -8.119 eV
HOMO-4 Au 2 -8.787 eV
HOMO-5 Au 2 -9.308 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44669.42

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:27:36

Legacy ID None

System

Full Name 12,24-Dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

Short Name CID102324151

Formula C22H12S2

Mass 340.5 u

Point Group C2h

Orientation yx

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
1458 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM