3,18,22,41-Tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene (C40H16S4) - #2144

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 Au 0 0.272 eV
LUMO+2 Bu 0 -0.519 eV
LUMO+1 Bg 0 -0.932 eV
LUMO ● Ag 0 -0.960 eV
HOMO ● Au 2 -6.422 eV
HOMO-1 Bu 2 -6.643 eV
HOMO-2 Bg 2 -7.153 eV
HOMO-3 Bg 2 -8.056 eV
HOMO-4 Ag 2 -8.069 eV
HOMO-5 Au 2 -8.321 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -85070.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 06:36:39

Added 2026-09-15 08:06:19

Legacy ID None

System

Full Name 3,18,22,41-Tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene

Short Name CID132572487

Formula C40H16S4

Mass 624.8 u

Point Group C2h

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
2144 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM