6,17-Difluoro-5,16-dimethyl-9,20-diphenyl-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 (C32H18F2S4) - #2142

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 Bu 0 0.551 eV
LUMO+2 Bg 0 0.410 eV
LUMO+1 Au 0 0.196 eV
LUMO ● Bg 0 -0.512 eV
HOMO ● Au 2 -6.720 eV
HOMO-1 Au 2 -7.297 eV
HOMO-2 Bg 2 -7.318 eV
HOMO-3 Au 2 -8.241 eV
HOMO-4 Bg 2 -8.469 eV
HOMO-5 Ag 2 -8.675 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -82242.24

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 00:06:35

Added 2026-09-15 08:02:49

Legacy ID None

System

Full Name 6,17-Difluoro-5,16-dimethyl-9,20-diphenyl-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 CID126758144

Formula C32H18F2S4

Mass 568.7 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
2142 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM