2,8-Diphenyl-[1]benzothiolo[3,2-b][1]benzothiole (C26H16S2) - #1840

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 0.669 eV
LUMO+2 A 0 0.566 eV
LUMO+1 A 0 0.074 eV
LUMO ● A 0 -0.563 eV
HOMO ● A 2 -7.001 eV
HOMO-1 A 2 -7.335 eV
HOMO-2 A 2 -8.005 eV
HOMO-3 A 2 -8.368 eV
HOMO-4 A 2 -8.618 eV
HOMO-5 A 2 -8.642 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -48881.66

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:22:29

Legacy ID None

System

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

Short Name CID126549790

Formula C26H16S2

Mass 392.5 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

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1840 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM