3,19-Dithiadecacyclo[24.6.2.27,10.02,21.04,20.05,18.08,17.09,14.023,33.030,34]hexatriaconta-1(33),2(21),4(20),5(18),6,8(17),9,11,13,15,22,24,26(34),27,29,31,35-heptadecaene (C34H16S2) - #2289

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 0.378 eV
LUMO+2 Bg 0 -0.574 eV
LUMO+1 Au 0 -0.859 eV
LUMO ● Bg 0 -0.926 eV
HOMO ● Au 2 -6.600 eV
HOMO-1 Bg 2 -6.850 eV
HOMO-2 Au 2 -7.059 eV
HOMO-3 Au 2 -8.091 eV
HOMO-4 Bg 2 -8.180 eV
HOMO-5 Au 2 -8.775 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -57177.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:35:10

Added 2026-09-15 10:20:54

Legacy ID None

System

Full Name 3,19-Dithiadecacyclo[24.6.2.27,10.02,21.04,20.05,18.08,17.09,14.023,33.030,34]hexatriaconta-1(33),2(21),4(20),5(18),6,8(17),9,11,13,15,22,24,26(34),27,29,31,35-heptadecaene

Short Name CID53308492

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
2289 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM