2,7-Diphenyl-[1]benzothiolo[3,2-b][1]benzothiole (C26H16S2) - #1916

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 B 0 0.675 eV
LUMO+2 A 0 0.504 eV
LUMO+1 A 0 0.361 eV
LUMO ● B 0 -0.663 eV
HOMO ● A 2 -6.905 eV
HOMO-1 A 2 -7.451 eV
HOMO-2 B 2 -8.079 eV
HOMO-3 B 2 -8.306 eV
HOMO-4 A 2 -8.639 eV
HOMO-5 B 2 -8.639 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -48881.67

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:02:18

Legacy ID None

System

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

Short Name CID44629897

Formula C26H16S2

Mass 392.5 u

Point Group C2

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
1916 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM