[1]Benzothieno[3,2-b][1]benzothiophene (C14H8S2) - #1089

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 1.156 eV
LUMO+2 Bg 0 0.813 eV
LUMO+1 Au 0 0.551 eV
LUMO ● Bg 0 -0.385 eV
HOMO ● Au 2 -7.079 eV
HOMO-1 Au 2 -7.594 eV
HOMO-2 Bg 2 -8.250 eV
HOMO-3 Bg 2 -9.253 eV
HOMO-4 Au 2 -9.490 eV
HOMO-5 Bg 2 -10.600 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -36308.73

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 08:32:56

Legacy ID None

System

Full Name [1]Benzothieno[3,2-b][1]benzothiophene

Short Name BTBT

Formula C14H8S2

Mass 240.3 u

Point Group C2h

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
1089 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM