2-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (C28H14S4) - excitons of #2118

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B 1.815 4.052 eV
▸ S2 A 0.024 4.333 eV
▸ S3 B 0.434 4.422 eV
▸ S4 A 0.010 4.619 eV
▸ S5 B 0.026 4.786 eV
▸ S6 A 0.000 4.799 eV
▸ S7 A 0.000 5.014 eV
▸ S8 B 0.000 5.015 eV
▸ S9 B 0.116 5.201 eV
▸ S10 A 0.000 5.239 eV
▸ S11 B 0.808 5.290 eV
▸ S12 A 0.000 5.378 eV
▸ S13 A 0.001 5.416 eV
▸ S14 B 0.010 5.566 eV
▸ S15 A 0.000 5.573 eV
▸ S16 B 0.039 5.585 eV
▸ S17 A 0.001 5.724 eV
▸ S18 B 0.001 5.729 eV
▸ S19 A 0.011 5.753 eV
▸ S20 B 0.143 5.798 eV
▸ S21 B 0.115 5.867 eV
▸ S22 A 0.001 5.872 eV
▸ S23 B 0.463 5.913 eV
▸ S24 A 0.018 5.916 eV
▸ S25 B 0.024 6.078 eV
▸ S26 A 0.006 6.157 eV
▸ S27 B 0.074 6.218 eV
▸ S28 A 0.000 6.223 eV
▸ S29 B 0.235 6.248 eV
▸ S30 A 0.001 6.338 eV
▸ S31 A 0.001 6.380 eV
▸ S32 B 0.506 6.427 eV
▸ S33 B 0.591 6.517 eV
▸ S34 A 0.032 6.557 eV
▸ S35 B 0.502 6.562 eV
▸ S36 A 0.027 6.612 eV
▸ S37 B 0.098 6.622 eV
▸ S38 B 0.063 6.681 eV
▸ S39 A 0.000 6.693 eV
▸ S40 B 0.093 6.744 eV
▸ S41 A 0.004 6.765 eV
▸ S42 A 0.000 6.793 eV
▸ S43 A 0.002 6.807 eV
▸ S44 B 0.006 6.811 eV
▸ S45 B 0.617 6.858 eV
▸ S46 A 0.001 6.894 eV
▸ S47 B 0.003 6.928 eV
▸ S48 B 0.023 6.937 eV
▸ S49 A 0.019 6.993 eV
▸ S50 A 0.001 7.011 eV
▸ S51 B 0.071 7.046 eV
▸ S52 A 0.006 7.125 eV
▸ S53 B 0.002 7.140 eV
▸ S54 B 0.026 7.185 eV
▸ S55 A 0.000 7.191 eV
▸ S56 A 0.000 7.212 eV
▸ S57 B 0.004 7.218 eV
▸ S58 A 0.009 7.227 eV
▸ S59 A 0.002 7.269 eV
▸ S60 B 0.002 7.289 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -72595.21

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:19:19

Added 2026-09-15 07:41:10

Legacy ID None

System

Full Name 2-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID102129541

PubChem CID 102129541

Formula C28H14S4

Mass 478.7 u

Point Group C2

Orientation xy

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
2118 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM