1,6-bis(thiophen-2-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione (C22H10O2S4) - #1072

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 0.237 eV
LUMO+2 Bg 0 -0.140 eV
LUMO+1 Bg 0 -0.862 eV
LUMO ● Au 0 -3.444 eV
HOMO ● Bg 2 -6.493 eV
HOMO-1 Au 2 -7.735 eV
HOMO-2 Bg 2 -8.393 eV
HOMO-3 Au 2 -8.650 eV
HOMO-4 Au 2 -8.760 eV
HOMO-5 Bg 2 -8.767 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -70402.12

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-23 15:17:57

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

Transition Matrix

ENERGY SPECTRUM