1,6-bis(terthiophen-5-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione (C38H18O2S8) - #1074

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 Bg 0 -0.714 eV
LUMO+2 Au 0 -1.031 eV
LUMO+1 Bg 0 -1.215 eV
LUMO ● Au 0 -3.500 eV
HOMO ● Bg 2 -5.933 eV
HOMO-1 Au 2 -6.811 eV
HOMO-2 Bg 2 -7.382 eV
HOMO-3 Au 2 -7.818 eV
HOMO-4 Bg 2 -8.345 eV
HOMO-5 Au 2 -8.528 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -130464.33

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-23 15:19:15

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

Transition Matrix

ENERGY SPECTRUM