3,8-Dimethoxy-[1]benzothiolo[3,2-b][1]benzothiole (C16H12O2S2) - #1603

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 Bg 0 1.221 eV
LUMO+2 Bu 0 1.218 eV
LUMO+1 Au 0 0.899 eV
LUMO ● Bg 0 -0.353 eV
HOMO ● Au 2 -6.957 eV
HOMO-1 Au 2 -7.131 eV
HOMO-2 Bg 2 -7.644 eV
HOMO-3 Bg 2 -8.958 eV
HOMO-4 Au 2 -9.146 eV
HOMO-5 Bg 2 -10.146 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -42541.83

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 18:27:46

Added 2026-09-10 21:04:06

Legacy ID None

System

Full Name 3,8-Dimethoxy-[1]benzothiolo[3,2-b][1]benzothiole

Short Name DMeO-BTBT

PubChem CID 132511289

Formula C16H12O2S2

Mass 300.4 u

Point Group C2h

Orientation xy

Aliases 3,8-dimethoxy-[1]benzothieno[3,2-b][1]benzothiophene

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1603 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM