3-Phenyl-[1]benzothiolo[3,2-b][1]benzothiole (C20H12S2) - #1766

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 0.789 eV
LUMO+2 A 0 0.667 eV
LUMO+1 A 0 0.075 eV
LUMO ● A 0 -0.405 eV
HOMO ● A 2 -7.076 eV
HOMO-1 A 2 -7.423 eV
HOMO-2 A 2 -8.025 eV
HOMO-3 A 2 -8.618 eV
HOMO-4 A 2 -8.747 eV
HOMO-5 A 2 -9.333 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -42595.35

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-11 08:00:13

Legacy ID None

System

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

Short Name 3-phenyl-[1]benzothiolo[3,2-b][1]benzothiole

Formula C20H12S2

Mass 316.4 u

Point Group C1

Orientation xz

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
1766 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM