2,7-Difluoro-[1]benzothiolo[3,2-b][1]benzothiole (C14H6F2S2) - #1473

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 Bu 0 0.883 eV
LUMO+2 Bg 0 0.448 eV
LUMO+1 Au 0 0.164 eV
LUMO ● Bg 0 -0.478 eV
HOMO ● Au 2 -7.256 eV
HOMO-1 Au 2 -7.806 eV
HOMO-2 Bg 2 -8.619 eV
HOMO-3 Bg 2 -9.235 eV
HOMO-4 Au 2 -9.835 eV
HOMO-5 Bg 2 -10.873 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41710.85

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:31:50

Legacy ID None

System

Full Name 2,7-Difluoro-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID122393265

Formula C14H6F2S2

Mass 276.3 u

Point Group C2h

Orientation yx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
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Orbital

Intensity Scale
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1473 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM