(2-Chloro-[1]benzothiolo[3,2-b][1]benzothiol-1-yl)-phenylmethanone (C21H11ClOS2) - #1851

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 0.583 eV
LUMO+2 A 0 0.218 eV
LUMO+1 A 0 -0.559 eV
LUMO ● A 0 -0.873 eV
HOMO ● A 2 -7.232 eV
HOMO-1 A 2 -7.734 eV
HOMO-2 A 2 -8.461 eV
HOMO-3 A 2 -8.824 eV
HOMO-4 A 2 -8.870 eV
HOMO-5 A 2 -9.054 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -58186.50

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:28:17

Legacy ID None

System

Full Name (2-Chloro-[1]benzothiolo[3,2-b][1]benzothiol-1-yl)-phenylmethanone

Short Name CID134943145

Formula C21H11ClOS2

Mass 378.9 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

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Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1851 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM