Napththo[1,2-b:5,6-b']dithiophene-2,7-dione (C14H6O2S2) - #1067

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 Ag 0 0.945 eV
LUMO+2 Bg 0 -0.033 eV
LUMO+1 Bg 0 -0.848 eV
LUMO ● Au 0 -3.303 eV
HOMO ● Bg 2 -7.395 eV
HOMO-1 Au 2 -8.270 eV
HOMO-2 Bg 2 -9.045 eV
HOMO-3 Bu 2 -9.387 eV
HOMO-4 Ag 2 -9.393 eV
HOMO-5 Au 2 -10.267 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40370.89

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-22 08:30:00

Legacy ID None

System

Full Name Napththo[1,2-b:5,6-b']dithiophene-2,7-dione

Short Name 2A_12_2Tdione

Formula C14H6O2S2

Mass 270.3 u

Point Group C2h

Orientation yx

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
1064 B3LYP cc-pVTZ NWChem 0.0 0.0
1067 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM