7-(4-Fluorophenyl)-2-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole (C24H13FS3) - #1839

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 0.450 eV
LUMO+2 A 0 0.384 eV
LUMO+1 A 0 0.215 eV
LUMO ● A 0 -0.807 eV
HOMO ● A 2 -6.903 eV
HOMO-1 A 2 -7.502 eV
HOMO-2 A 2 -7.935 eV
HOMO-3 A 2 -8.392 eV
HOMO-4 A 2 -8.581 eV
HOMO-5 A 2 -8.739 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -60312.38

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:22:04

Legacy ID None

System

Full Name 7-(4-Fluorophenyl)-2-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID126549769

Formula C24H13FS3

Mass 416.5 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
1839 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM