2-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole (C25H13F3S3) - #1883

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 0.362 eV
LUMO+2 A 0 0.271 eV
LUMO+1 A 0 -0.274 eV
LUMO ● A 0 -1.048 eV
HOMO ● A 2 -6.975 eV
HOMO-1 A 2 -7.486 eV
HOMO-2 A 2 -8.082 eV
HOMO-3 A 2 -8.412 eV
HOMO-4 A 2 -8.807 eV
HOMO-5 A 2 -9.161 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -66784.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:44:22

Legacy ID None

System

Full Name 2-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID156519629

Formula C25H13F3S3

Mass 466.6 u

Point Group C1

Orientation xz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1883 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM