1,6-bis([2,2'-bithiophen]-5-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione (C30H14O2S6) - #1070

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Bg 0 -1.697 eV
LUMO+2 Au 0 -1.729 eV
LUMO+1 Bg 0 -1.953 eV
LUMO ● Au 0 -3.998 eV
HOMO ● Bg 2 -5.154 eV
HOMO-1 Au 2 -5.965 eV
HOMO-2 Bg 2 -6.577 eV
HOMO-3 Au 2 -6.624 eV
HOMO-4 Bg 2 -7.106 eV
HOMO-5 Au 2 -7.256 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -100460.02

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-08-22 10:23:43

Added 2026-08-22 15:05:23

Legacy ID None

System

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

Short Name Q4T

Formula C30H14O2S6

Mass 598.8 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
1070 B3LYP cc-pVTZ NWChem 0.0 0.0
1073 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM