Napththo[2,3-b:6,7-b']dithiophene-2,7-dione (C14H6O2S2) - excitons of #1066

CAM-B3LYP def2-TZVP 36 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Ag 0.000 2.183 eV
▸ S2 Bu 1.094 3.167 eV
▸ S3 Au 0.000 3.302 eV
▸ S4 Bg 0.000 3.359 eV
▸ S5 Bu 0.320 3.412 eV
▸ S6 Ag 0.000 4.371 eV
▸ S7 Ag 0.000 4.603 eV
▸ S8 Bu 1.224 5.112 eV
▸ S9 Ag 0.000 5.186 eV
▸ S10 Au 0.000 5.214 eV
▸ S11 Au 0.000 5.374 eV
▸ S12 Bg 0.000 5.377 eV
▸ S13 Bu 0.003 5.388 eV
▸ S14 Ag 0.000 5.403 eV
▸ S15 Bu 1.010 5.682 eV
▸ S16 Bu 0.595 5.794 eV
▸ S17 Bg 0.000 5.800 eV
▸ S18 Au 0.000 5.980 eV
▸ S19 Ag 0.000 5.990 eV
▸ S20 Bg 0.000 6.059 eV
▸ S21 Au 0.000 6.216 eV
▸ S22 Ag 0.000 6.233 eV
▸ S23 Bg 0.000 6.235 eV
▸ S24 Au 0.000 6.278 eV
▸ S25 Ag 0.000 6.546 eV
▸ S26 Bg 0.000 6.555 eV
▸ S27 Bu 0.001 6.627 eV
▸ S28 Au 0.001 6.631 eV
▸ S29 Bu 0.016 6.722 eV
▸ S30 Bg 0.000 6.826 eV
▸ S31 Bu 0.066 6.928 eV
▸ S32 Au 0.000 7.046 eV
▸ S33 Ag 0.000 7.147 eV
▸ S34 Bu 0.108 7.172 eV
▸ S35 Bg 0.000 7.281 eV
▸ S36 Au 0.001 7.293 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40370.80

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-22 08:29:56

Legacy ID None

System

Full Name Napththo[2,3-b:6,7-b']dithiophene-2,7-dione

Short Name 2A_23_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

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
1063 B3LYP cc-pVTZ NWChem 0.0 0.0
1066 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM