2,7-Dichloro-[1]benzothiolo[3,2-b][1]benzothiole (C14H6Cl2S2) - excitons of #1475

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.385 4.366 eV
▸ S2 Bu 0.390 4.545 eV
▸ S3 Ag 0.000 4.764 eV
▸ S4 Bg 0.000 4.995 eV
▸ S5 Ag 0.000 5.257 eV
▸ S6 Bu 0.607 5.327 eV
▸ S7 Au 0.000 5.576 eV
▸ S8 Bg 0.000 5.656 eV
▸ S9 Bu 0.519 5.876 eV
▸ S10 Ag 0.000 5.949 eV
▸ S11 Ag 0.000 6.067 eV
▸ S12 Ag 0.000 6.111 eV
▸ S13 Au 0.000 6.169 eV
▸ S14 Bg 0.000 6.432 eV
▸ S15 Au 0.001 6.566 eV
▸ S16 Ag 0.000 6.609 eV
▸ S17 Bu 0.965 6.614 eV
▸ S18 Bu 0.221 6.639 eV
▸ S19 Bu 0.365 6.858 eV
▸ S20 Bg 0.000 6.911 eV
▸ S21 Bu 0.108 6.988 eV
▸ S22 Au 0.001 7.094 eV
▸ S23 Ag 0.000 7.128 eV
▸ S24 Bg 0.000 7.164 eV
▸ S25 Au 0.000 7.171 eV
▸ S26 Ag 0.000 7.177 eV
▸ S27 Bu 0.043 7.232 eV
▸ S28 Bg 0.000 7.232 eV
▸ S29 Au 0.012 7.299 eV
▸ S30 Au 0.000 7.322 eV
▸ S31 Bu 0.059 7.497 eV
▸ S32 Bg 0.000 7.528 eV
▸ S33 Bg 0.000 7.554 eV
▸ S34 Au 0.000 7.561 eV
▸ S35 Ag 0.000 7.595 eV
▸ S36 Bu 0.349 7.615 eV
▸ S37 Au 0.001 7.686 eV
▸ S38 Bg 0.000 7.686 eV
▸ S39 Au 0.000 7.725 eV
▸ S40 Au 0.008 7.771 eV
▸ S41 Bg 0.000 7.774 eV
▸ S42 Au 0.000 7.815 eV
▸ S43 Ag 0.000 7.862 eV
▸ S44 Bg 0.000 7.874 eV
▸ S45 Ag 0.000 7.942 eV
▸ S46 Bu 0.521 7.993 eV
▸ S47 Bg 0.000 8.000 eV
▸ S48 Bg 0.000 8.028 eV
▸ S49 Bg 0.000 8.107 eV
▸ S50 Bu 0.289 8.148 eV
▸ S51 Au 0.000 8.168 eV
▸ S52 Ag 0.000 8.188 eV
▸ S53 Bu 0.007 8.195 eV
▸ S54 Au 0.004 8.228 eV
▸ S55 Bg 0.000 8.233 eV
▸ S56 Ag 0.000 8.293 eV
▸ S57 Au 0.003 8.295 eV
▸ S58 Bg 0.000 8.318 eV
▸ S59 Bg 0.000 8.355 eV
▸ S60 Au 0.007 8.365 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -61323.34

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:32:13

Legacy ID None

System

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

Short Name CID12549782

Formula C14H6Cl2S2

Mass 309.2 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
1475 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM