2-[5-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-3,6-difluoro-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole (C34H16F2S6) - #2273

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 0.389 eV
LUMO+2 B 0 0.251 eV
LUMO+1 A 0 -0.787 eV
LUMO ● B 0 -0.816 eV
HOMO ● A 2 -6.938 eV
HOMO-1 B 2 -7.126 eV
HOMO-2 A 2 -7.383 eV
HOMO-3 B 2 -7.514 eV
HOMO-4 A 2 -7.864 eV
HOMO-5 B 2 -7.918 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -105954.63

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 10:58:41

Added 2026-09-15 10:06:51

Legacy ID None

System

Full Name 2-[5-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-3,6-difluoro-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID170275139

Formula C34H16F2S6

Mass 654.9 u

Point Group C2

Orientation xz

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
2273 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM