Naphtho[2,3-b]naphtho[2',3':4,5]thieno[2,3-d]thiophene (C22H12S2) - #1604

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Au 0 0.775 eV
LUMO+2 Bg 0 0.334 eV
LUMO+1 Au 0 -0.188 eV
LUMO ● Bg 0 -1.001 eV
HOMO ● Au 2 -6.608 eV
HOMO-1 Bg 2 -7.390 eV
HOMO-2 Au 2 -7.627 eV
HOMO-3 Au 2 -8.495 eV
HOMO-4 Bg 2 -8.628 eV
HOMO-5 Bg 2 -9.500 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44669.33

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 23:50:47

Added 2026-09-10 21:04:20

Legacy ID None

System

Full Name Naphtho[2,3-b]naphtho[2',3':4,5]thieno[2,3-d]thiophene

Short Name DNTT

PubChem CID 51050187

Formula C22H12S2

Mass 340.5 u

Point Group C2h

Orientation yx

Aliases 12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene

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
1604 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM