1,6-bis(thiophen-2-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione (C22H10O2S4) - #1069

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -1.012 eV
LUMO+2 Bg 0 -1.252 eV
LUMO+1 Bg 0 -1.932 eV
LUMO ● Au 0 -4.075 eV
HOMO ● Bg 2 -5.534 eV
HOMO-1 Au 2 -6.375 eV
HOMO-2 Bg 2 -6.930 eV
HOMO-3 Au 2 -7.236 eV
HOMO-4 Au 2 -7.322 eV
HOMO-5 Bg 2 -7.325 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -70423.88

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-08-22 10:08:17

Added 2026-08-22 15:04:56

Legacy ID None

System

Full Name 1,6-bis(thiophen-2-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione

Short Name Q2T

Formula C22H10O2S4

Mass 434.6 u

Point Group C2h

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
1069 B3LYP cc-pVTZ NWChem 0.0 0.0
1072 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM