4,20-Dithiadecacyclo[24.6.2.27,10.02,21.03,19.05,18.08,17.09,14.023,33.030,34]hexatriaconta-1(33),2(21),3(19),5(18),6,8(17),9,11,13,15,22,24,26(34),27,29,31,35-heptadecaene (C34H16S2) - #2288

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Au 0 0.113 eV
LUMO+2 Bg 0 0.069 eV
LUMO+1 Au 0 -0.596 eV
LUMO ● Bg 0 -1.354 eV
HOMO ● Au 2 -6.289 eV
HOMO-1 Bg 2 -7.088 eV
HOMO-2 Au 2 -7.294 eV
HOMO-3 Bg 2 -7.860 eV
HOMO-4 Au 2 -8.230 eV
HOMO-5 Au 2 -8.718 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -57177.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:26:24

Added 2026-09-15 10:20:16

Legacy ID None

System

Full Name 4,20-Dithiadecacyclo[24.6.2.27,10.02,21.03,19.05,18.08,17.09,14.023,33.030,34]hexatriaconta-1(33),2(21),3(19),5(18),6,8(17),9,11,13,15,22,24,26(34),27,29,31,35-heptadecaene

Short Name CID53308491

Formula C34H16S2

Mass 488.6 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
2288 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM