4,10-Dithiophen-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (C16H8S5) - #1914

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A1 0 1.134 eV
LUMO+2 B1 0 1.087 eV
LUMO+1 A2 0 -0.017 eV
LUMO ● B1 0 -0.964 eV
HOMO ● A2 2 -6.530 eV
HOMO-1 B1 2 -7.556 eV
HOMO-2 B1 2 -7.861 eV
HOMO-3 A2 2 -8.616 eV
HOMO-4 B1 2 -8.673 eV
HOMO-5 A2 2 -8.933 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -70889.93

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:01:41

Legacy ID None

System

Full Name 4,10-Dithiophen-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

Short Name CID37819117

Formula C16H8S5

Mass 360.5 u

Point Group C2v

Orientation yz

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
1914 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM