2,7-Dibromo-[1]benzothiolo[3,2-b][1]benzothiole (C14H6Br2S2) - excitons of #1837

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.452 4.339 eV
▸ S2 Bu 0.428 4.525 eV
▸ S3 Ag 0.000 4.763 eV
▸ S4 Bg 0.000 4.966 eV
▸ S5 Ag 0.000 5.247 eV
▸ S6 Bu 0.656 5.313 eV
▸ S7 Bg 0.000 5.484 eV
▸ S8 Au 0.000 5.514 eV
▸ S9 Au 0.000 5.718 eV
▸ S10 Bu 0.518 5.856 eV
▸ S11 Ag 0.000 5.929 eV
▸ S12 Bg 0.000 5.935 eV
▸ S13 Ag 0.000 5.954 eV
▸ S14 Ag 0.000 6.087 eV
▸ S15 Au 0.000 6.244 eV
▸ S16 Bg 0.000 6.462 eV
▸ S17 Ag 0.000 6.554 eV
▸ S18 Bu 0.931 6.576 eV
▸ S19 Au 0.000 6.599 eV
▸ S20 Bu 0.278 6.602 eV
▸ S21 Bg 0.000 6.683 eV
▸ S22 Au 0.000 6.683 eV
▸ S23 Bu 0.157 6.801 eV
▸ S24 Ag 0.000 6.843 eV
▸ S25 Bu 0.003 6.851 eV
▸ S26 Bu 0.292 6.867 eV
▸ S27 Bg 0.000 6.944 eV
▸ S28 Ag 0.000 7.033 eV
▸ S29 Ag 0.000 7.066 eV
▸ S30 Au 0.000 7.100 eV
▸ S31 Bu 0.093 7.113 eV
▸ S32 Bu 0.008 7.244 eV
▸ S33 Au 0.012 7.267 eV
▸ S34 Bg 0.000 7.323 eV
▸ S35 Au 0.001 7.330 eV
▸ S36 Au 0.003 7.354 eV
▸ S37 Bg 0.000 7.406 eV
▸ S38 Bg 0.000 7.441 eV
▸ S39 Ag 0.000 7.506 eV
▸ S40 Bu 0.179 7.518 eV
▸ S41 Bg 0.000 7.543 eV
▸ S42 Au 0.001 7.565 eV
▸ S43 Au 0.000 7.592 eV
▸ S44 Ag 0.000 7.631 eV
▸ S45 Bg 0.000 7.659 eV
▸ S46 Au 0.000 7.751 eV
▸ S47 Au 0.001 7.787 eV
▸ S48 Ag 0.000 7.844 eV
▸ S49 Bg 0.000 7.861 eV
▸ S50 Bg 0.000 7.896 eV
▸ S51 Bu 0.170 7.904 eV
▸ S52 Bg 0.000 7.920 eV
▸ S53 Au 0.000 7.956 eV
▸ S54 Bu 0.465 8.005 eV
▸ S55 Au 0.007 8.072 eV
▸ S56 Bg 0.000 8.087 eV
▸ S57 Ag 0.000 8.105 eV
▸ S58 Bg 0.000 8.116 eV
▸ S59 Bg 0.000 8.130 eV
▸ S60 Au 0.001 8.134 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -176376.13

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:21:22

Legacy ID None

System

Full Name 2,7-Dibromo-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID12549787

Formula C14H6Br2S2

Mass 398.1 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
1837 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM