5,13,18,26-Tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene (C22H10S4) - #1972

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 0.657 eV
LUMO+2 Au 0 0.368 eV
LUMO+1 Bg 0 0.280 eV
LUMO ● Au 0 -0.889 eV
HOMO ● Bg 2 -6.749 eV
HOMO-1 Bg 2 -7.373 eV
HOMO-2 Au 2 -7.518 eV
HOMO-3 Bg 2 -8.196 eV
HOMO-4 Au 2 -8.309 eV
HOMO-5 Au 2 -9.070 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -66309.06

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:27:14

Legacy ID None

System

Full Name 5,13,18,26-Tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene

Short Name CID57913344

Formula C22H10S4

Mass 402.6 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
1972 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM