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

CAM-B3LYP def2-TZVP 36 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Ag 0.000 2.436 eV
▸ S2 Bu 0.891 2.895 eV
▸ S3 Bg 0.000 3.307 eV
▸ S4 Au 0.000 3.310 eV
▸ S5 Bu 0.582 3.425 eV
▸ S6 Ag 0.000 4.077 eV
▸ S7 Ag 0.000 4.460 eV
▸ S8 Ag 0.000 4.917 eV
▸ S9 Au 0.000 5.024 eV
▸ S10 Bu 1.163 5.137 eV
▸ S11 Ag 0.000 5.157 eV
▸ S12 Bg 0.000 5.401 eV
▸ S13 Au 0.000 5.409 eV
▸ S14 Bu 0.043 5.556 eV
▸ S15 Bu 0.094 5.783 eV
▸ S16 Bg 0.000 5.824 eV
▸ S17 Ag 0.000 5.848 eV
▸ S18 Au 0.001 5.879 eV
▸ S19 Bu 0.477 5.934 eV
▸ S20 Bg 0.000 6.067 eV
▸ S21 Bg 0.000 6.173 eV
▸ S22 Au 0.000 6.202 eV
▸ S23 Au 0.000 6.221 eV
▸ S24 Ag 0.000 6.397 eV
▸ S25 Bu 0.035 6.449 eV
▸ S26 Bu 0.030 6.647 eV
▸ S27 Bg 0.000 6.676 eV
▸ S28 Au 0.000 6.688 eV
▸ S29 Ag 0.000 6.783 eV
▸ S30 Bg 0.000 6.988 eV
▸ S31 Ag 0.000 7.019 eV
▸ S32 Bu 0.206 7.083 eV
▸ S33 Bg 0.000 7.121 eV
▸ S34 Au 0.004 7.133 eV
▸ S35 Bu 0.007 7.237 eV
▸ S36 Au 0.000 7.250 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 2026-08-21 13:56:39

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

PubChem CID 177499550

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

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

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

ABSORPTION SPECTRUM