8,23-Diphenyl-5,13,20,28-tetrathiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6(11),7,9,15,17,19(27),21(26),22,24,29-tridecaene (C38H20S4) - #2137

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 Ag 0 0.471 eV
LUMO+2 Ag 0 -0.009 eV
LUMO+1 Au 0 -0.281 eV
LUMO ● Ag 0 -1.220 eV
HOMO ● Au 2 -6.453 eV
HOMO-1 Ag 2 -7.256 eV
HOMO-2 Au 2 -7.310 eV
HOMO-3 Ag 2 -7.826 eV
HOMO-4 Au 2 -7.916 eV
HOMO-5 Au 2 -8.397 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -83061.41

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 04:48:25

Added 2026-09-15 07:58:23

Legacy ID None

System

Full Name 8,23-Diphenyl-5,13,20,28-tetrathiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6(11),7,9,15,17,19(27),21(26),22,24,29-tridecaene

Short Name CID118283390

Formula C38H20S4

Mass 604.8 u

Point Group Ci

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
2137 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM