1,6-bis([2,2'-bithiophen]-5-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione (C30H14O2S6) - #1073

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -0.589 eV
LUMO+2 Bg 0 -0.612 eV
LUMO+1 Bg 0 -0.950 eV
LUMO ● Au 0 -3.480 eV
HOMO ● Bg 2 -6.084 eV
HOMO-1 Au 2 -7.188 eV
HOMO-2 Bg 2 -7.920 eV
HOMO-3 Au 2 -8.084 eV
HOMO-4 Bg 2 -8.617 eV
HOMO-5 Au 2 -8.694 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -100433.21

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-23 15:18:20

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

Transition Matrix

ENERGY SPECTRUM