3,8-Difluoro-[1]benzothiolo[3,2-b][1]benzothiole (C14H6F2S2) - excitons of #1495

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.128 4.305 eV
▸ S2 Bu 0.566 4.602 eV
▸ S3 Ag 0.000 4.881 eV
▸ S4 Bg 0.000 5.015 eV
▸ S5 Ag 0.000 5.322 eV
▸ S6 Au 0.000 5.548 eV
▸ S7 Bu 0.372 5.621 eV
▸ S8 Bg 0.000 5.780 eV
▸ S9 Bu 0.335 5.932 eV
▸ S10 Ag 0.000 5.939 eV
▸ S11 Ag 0.000 6.230 eV
▸ S12 Au 0.000 6.266 eV
▸ S13 Ag 0.000 6.356 eV
▸ S14 Bu 0.719 6.726 eV
▸ S15 Ag 0.000 6.754 eV
▸ S16 Bu 0.325 6.754 eV
▸ S17 Bu 0.481 6.831 eV
▸ S18 Bg 0.000 6.883 eV
▸ S19 Au 0.000 7.009 eV
▸ S20 Ag 0.000 7.156 eV
▸ S21 Bu 0.057 7.235 eV
▸ S22 Au 0.011 7.318 eV
▸ S23 Bg 0.000 7.345 eV
▸ S24 Bg 0.000 7.364 eV
▸ S25 Bu 0.056 7.371 eV
▸ S26 Ag 0.000 7.409 eV
▸ S27 Bg 0.000 7.441 eV
▸ S28 Au 0.001 7.577 eV
▸ S29 Bg 0.000 7.620 eV
▸ S30 Au 0.006 7.639 eV
▸ S31 Au 0.001 7.732 eV
▸ S32 Bg 0.000 7.819 eV
▸ S33 Au 0.001 7.870 eV
▸ S34 Ag 0.000 7.885 eV
▸ S35 Ag 0.000 7.916 eV
▸ S36 Bg 0.000 7.926 eV
▸ S37 Au 0.000 7.954 eV
▸ S38 Bu 0.671 7.958 eV
▸ S39 Bu 0.053 8.043 eV
▸ S40 Bg 0.000 8.075 eV
▸ S41 Au 0.006 8.085 eV
▸ S42 Au 0.004 8.121 eV
▸ S43 Au 0.009 8.172 eV
▸ S44 Bg 0.000 8.176 eV
▸ S45 Ag 0.000 8.226 eV
▸ S46 Bu 0.827 8.308 eV
▸ S47 Au 0.001 8.333 eV
▸ S48 Bg 0.000 8.343 eV
▸ S49 Bg 0.000 8.407 eV
▸ S50 Au 0.002 8.409 eV
▸ S51 Au 0.003 8.454 eV
▸ S52 Bg 0.000 8.467 eV
▸ S53 Bg 0.000 8.514 eV
▸ S54 Bg 0.000 8.590 eV
▸ S55 Ag 0.000 8.604 eV
▸ S56 Bu 0.301 8.609 eV
▸ S57 Au 0.008 8.616 eV
▸ S58 Bg 0.000 8.684 eV
▸ S59 Au 0.000 8.765 eV
▸ S60 Au 0.000 8.837 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41710.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:37:45

Legacy ID None

System

Full Name 3,8-Difluoro-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID147454229

Formula C14H6F2S2

Mass 276.3 u

Point Group C2h

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
1495 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM