2-[4-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-b][1]benzothiole (C34H14F4S4) - #2272

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 A 0 0.409 eV
LUMO+2 B 0 0.229 eV
LUMO+1 A 0 -0.545 eV
LUMO ● B 0 -1.005 eV
HOMO ● A 2 -7.123 eV
HOMO-1 B 2 -7.234 eV
HOMO-2 A 2 -7.624 eV
HOMO-3 B 2 -7.756 eV
HOMO-4 A 2 -8.395 eV
HOMO-5 B 2 -8.399 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -89685.30

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 06:19:28

Added 2026-09-15 10:05:57

Legacy ID None

System

Full Name 2-[4-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID170275030

Formula C34H14F4S4

Mass 626.7 u

Point Group C2

Orientation yz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Intensity Scale
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2272 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM