(2E)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (C16H8O2S2) - excitons of #1751

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Bu 0.336 2.887 eV
▸ S2 Bg 0.000 3.275 eV
▸ S3 Ag 0.000 3.358 eV
▸ S4 Au 0.000 3.557 eV
▸ S5 Ag 0.000 4.477 eV
▸ S6 Bu 0.487 4.712 eV
▸ S7 Bu 0.280 4.817 eV
▸ S8 Ag 0.000 4.879 eV
▸ S9 Bu 0.309 5.393 eV
▸ S10 Bg 0.000 5.425 eV
▸ S11 Bu 0.276 5.500 eV
▸ S12 Ag 0.000 5.612 eV
▸ S13 Au 0.000 5.642 eV
▸ S14 Au 0.000 5.816 eV
▸ S15 Ag 0.000 5.838 eV
▸ S16 Bg 0.000 5.981 eV
▸ S17 Bu 0.103 6.117 eV
▸ S18 Au 0.001 6.171 eV
▸ S19 Ag 0.000 6.294 eV
▸ S20 Bu 0.020 6.340 eV
▸ S21 Bg 0.000 6.468 eV
▸ S22 Ag 0.000 6.490 eV
▸ S23 Bu 0.014 6.590 eV
▸ S24 Bg 0.000 6.773 eV
▸ S25 Bg 0.000 6.814 eV
▸ S26 Au 0.001 6.814 eV
▸ S27 Bu 0.382 6.900 eV
▸ S28 Bu 1.104 6.934 eV
▸ S29 Bg 0.000 6.982 eV
▸ S30 Ag 0.000 6.990 eV
▸ S31 Au 0.000 7.062 eV
▸ S32 Bg 0.000 7.092 eV
▸ S33 Au 0.001 7.096 eV
▸ S34 Ag 0.000 7.125 eV
▸ S35 Ag 0.000 7.299 eV
▸ S36 Bg 0.000 7.351 eV
▸ S37 Ag 0.000 7.395 eV
▸ S38 Au 0.006 7.429 eV
▸ S39 Bg 0.000 7.440 eV
▸ S40 Au 0.004 7.464 eV
▸ S41 Au 0.000 7.570 eV
▸ S42 Bu 0.211 7.614 eV
▸ S43 Bg 0.000 7.667 eV
▸ S44 Au 0.006 7.677 eV
▸ S45 Bg 0.000 7.740 eV
▸ S46 Bu 0.038 7.741 eV
▸ S47 Ag 0.000 7.756 eV
▸ S48 Bu 1.008 7.826 eV
▸ S49 Au 0.000 7.839 eV
▸ S50 Bg 0.000 7.861 eV
▸ S51 Bg 0.000 7.913 eV
▸ S52 Au 0.009 7.915 eV
▸ S53 Ag 0.000 7.924 eV
▸ S54 Bg 0.000 7.997 eV
▸ S55 Bu 0.388 8.013 eV
▸ S56 Bg 0.000 8.073 eV
▸ S57 Ag 0.001 8.105 eV
▸ S58 Bu 0.405 8.106 eV
▸ S59 Au 0.002 8.113 eV
▸ S60 Au 0.002 8.137 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -42476.92

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 17:45:47

Added 2026-09-10 21:41:09

Legacy ID None

System

Full Name (2E)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

Short Name thioindigo

PubChem CID 5378456

Formula C16H8O2S2

Mass 296.4 u

Point Group C2h

Orientation yx

Aliases 2-[(2E)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]-2,3-dihydro-1-benzothiophen-3-one
Ciba Pink B
Vat Red 41
Vat Red 5B

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
1751 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM