Triphenyleno[2,1-b]thiophene (C20H12S) - #1758

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 1.056 eV
LUMO+2 A 0 0.041 eV
LUMO+1 A 0 -0.123 eV
LUMO ● A 0 -0.336 eV
HOMO ● A 2 -7.107 eV
HOMO-1 A 2 -7.358 eV
HOMO-2 A 2 -7.915 eV
HOMO-3 A 2 -8.555 eV
HOMO-4 A 2 -9.110 eV
HOMO-5 A 2 -9.525 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31759.20

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 16:59:19

Added 2026-09-10 21:42:41

Legacy ID None

System

Full Name Triphenyleno[2,1-b]thiophene

Short Name triphenyleno[2,1-b]thiophene

PubChem CID 6428780

Formula C20H12S

Mass 284.4 u

Point Group C1

Orientation xy

Aliases 18-thiapentacyclo[12.7.0.0^{2,7}.0^{8,13}.0^{15,19}]henicosa-1(14),2,4,6,8,10,12,15(19),16,20-decaene

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
1758 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM