6-(4-Methylphenyl)-17-[4-(trifluoromethyl)phenyl]-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene (C32H17F3S4) - #2141

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 A 0 0.227 eV
LUMO+2 A 0 -0.288 eV
LUMO+1 A 0 -0.596 eV
LUMO ● A 0 -0.917 eV
HOMO ● A 2 -6.764 eV
HOMO-1 A 2 -7.172 eV
HOMO-2 A 2 -7.364 eV
HOMO-3 A 2 -8.187 eV
HOMO-4 A 2 -8.349 eV
HOMO-5 A 2 -8.750 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -84944.43

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 03:45:25

Added 2026-09-15 08:02:02

Legacy ID None

System

Full Name 6-(4-Methylphenyl)-17-[4-(trifluoromethyl)phenyl]-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene

Short Name CID124146842

Formula C32H17F3S4

Mass 586.7 u

Point Group C1

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
2141 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM