3,8-Difluoro-[1]benzothiolo[3,2-b][1]benzothiole (C14H6F2S2) - #1495

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 Bu 0 0.918 eV
LUMO+2 Bg 0 0.732 eV
LUMO+1 Au 0 0.406 eV
LUMO ● Bg 0 -0.772 eV
HOMO ● Au 2 -7.369 eV
HOMO-1 Au 2 -7.768 eV
HOMO-2 Bg 2 -8.371 eV
HOMO-3 Bg 2 -9.552 eV
HOMO-4 Au 2 -9.729 eV
HOMO-5 Bg 2 -10.764 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41710.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:37:45

Legacy ID None

System

Full Name 3,8-Difluoro-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID147454229

Formula C14H6F2S2

Mass 276.3 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
1495 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM