2-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (C28H14S4) - #2118

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 A 0 0.503 eV
LUMO+2 B 0 0.453 eV
LUMO+1 B 0 -0.170 eV
LUMO ● A 0 -0.799 eV
HOMO ● B 2 -6.874 eV
HOMO-1 A 2 -7.216 eV
HOMO-2 B 2 -7.489 eV
HOMO-3 A 2 -7.804 eV
HOMO-4 B 2 -8.302 eV
HOMO-5 A 2 -8.312 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -72595.21

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:19:19

Added 2026-09-15 07:41:10

Legacy ID None

System

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

Short Name CID102129541

Formula C28H14S4

Mass 478.7 u

Point Group C2

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
2118 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM