5,17,22,34-Tetrathianonacyclo[18.14.0.03,18.04,16.06,15.08,13.021,33.023,32.025,30]tetratriaconta-1(20),2,4(16),6,8,10,12,14,18,21(33),23,25,27,29,31-pentadecaene (C30H14S4) - #2297

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 Bg 0 0.401 eV
LUMO+2 Au 0 -0.008 eV
LUMO+1 Bg 0 -0.485 eV
LUMO ● Au 0 -1.194 eV
HOMO ● Bg 2 -6.554 eV
HOMO-1 Au 2 -7.024 eV
HOMO-2 Bg 2 -7.427 eV
HOMO-3 Bg 2 -7.654 eV
HOMO-4 Au 2 -8.145 eV
HOMO-5 Au 2 -8.414 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -74669.17

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:13:03

Added 2026-09-15 10:26:38

Legacy ID None

System

Full Name 5,17,22,34-Tetrathianonacyclo[18.14.0.03,18.04,16.06,15.08,13.021,33.023,32.025,30]tetratriaconta-1(20),2,4(16),6,8,10,12,14,18,21(33),23,25,27,29,31-pentadecaene

Short Name CID57913384

Formula C30H14S4

Mass 502.7 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
2297 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM