2-[6-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole (C38H18F2S4) - #2274

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 0.214 eV
LUMO+2 Ag 0 -0.241 eV
LUMO+1 Au 0 -0.474 eV
LUMO ● Ag 0 -0.963 eV
HOMO ● Au 2 -6.944 eV
HOMO-1 Ag 2 -7.126 eV
HOMO-2 Au 2 -7.439 eV
HOMO-3 Ag 2 -7.641 eV
HOMO-4 Au 2 -7.851 eV
HOMO-5 Au 2 -8.310 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -88463.65

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 08:43:36

Added 2026-09-15 10:07:46

Legacy ID None

System

Full Name 2-[6-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID170275141

Formula C38H18F2S4

Mass 640.8 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
2274 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM