9,22-Diphenyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (C34H18S4) - #2296

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 Ag 0 0.254 eV
LUMO+2 Ag 0 0.044 eV
LUMO+1 Au 0 0.018 eV
LUMO ● Au 0 -0.904 eV
HOMO ● Ag 2 -6.760 eV
HOMO-1 Ag 2 -7.269 eV
HOMO-2 Au 2 -7.392 eV
HOMO-3 Ag 2 -7.895 eV
HOMO-4 Au 2 -7.962 eV
HOMO-5 Au 2 -8.644 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -78881.45

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 23:20:10

Added 2026-09-15 10:25:57

Legacy ID None

System

Full Name 9,22-Diphenyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

Short Name CID57913382

Formula C34H18S4

Mass 554.8 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
2296 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM