1,6-bis(terthiophen-5-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione (C38H18O2S8) - #1071

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Bg 0 -1.720 eV
LUMO+2 Au 0 -2.102 eV
LUMO+1 Bg 0 -2.216 eV
LUMO ● Au 0 -3.964 eV
HOMO ● Bg 2 -4.998 eV
HOMO-1 Au 2 -5.664 eV
HOMO-2 Bg 2 -6.157 eV
HOMO-3 Au 2 -6.358 eV
HOMO-4 Bg 2 -6.812 eV
HOMO-5 Au 2 -7.089 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -130496.09

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-08-22 10:52:38

Added 2026-08-22 15:06:10

Legacy ID None

System

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

Short Name Q6T

Formula C38H18O2S8

Mass 763.0 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
1071 B3LYP cc-pVTZ NWChem 0.0 0.0
1074 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM