2-Ethyl-[1]benzothiolo[3,2-b][1]benzothiole (C16H12S2) - #1213

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 1.212 eV
LUMO+2 A 0 0.844 eV
LUMO+1 A 0 0.591 eV
LUMO ● A 0 -0.299 eV
HOMO ● A 2 -6.984 eV
HOMO-1 A 2 -7.482 eV
HOMO-2 A 2 -8.194 eV
HOMO-3 A 2 -9.041 eV
HOMO-4 A 2 -9.427 eV
HOMO-5 A 2 -10.515 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -38447.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:39:59

Legacy ID None

System

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

Short Name 2-ethyl-[1]benzothiolo[3,2-b][1]benzothiole

Formula C16H12S2

Mass 268.4 u

Point Group C1

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
1213 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM