2,7-Difluoro-[1]benzothiolo[3,2-b][1]benzothiole (C14H6F2S2) - excitons of #1473

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.237 4.529 eV
▸ S2 Bu 0.232 4.663 eV
▸ S3 Ag 0.000 4.790 eV
▸ S4 Bg 0.000 4.991 eV
▸ S5 Ag 0.000 5.311 eV
▸ S6 Bu 0.561 5.365 eV
▸ S7 Au 0.000 5.587 eV
▸ S8 Bg 0.000 5.671 eV
▸ S9 Bu 0.567 5.941 eV
▸ S10 Ag 0.000 6.039 eV
▸ S11 Au 0.000 6.197 eV
▸ S12 Ag 0.000 6.312 eV
▸ S13 Ag 0.000 6.331 eV
▸ S14 Bu 0.487 6.640 eV
▸ S15 Bg 0.000 6.719 eV
▸ S16 Bu 0.508 6.766 eV
▸ S17 Ag 0.000 6.882 eV
▸ S18 Bu 0.307 6.950 eV
▸ S19 Au 0.003 7.096 eV
▸ S20 Bu 0.121 7.177 eV
▸ S21 Ag 0.000 7.197 eV
▸ S22 Au 0.006 7.272 eV
▸ S23 Bg 0.000 7.335 eV
▸ S24 Ag 0.000 7.414 eV
▸ S25 Bu 0.069 7.418 eV
▸ S26 Au 0.000 7.448 eV
▸ S27 Bg 0.000 7.473 eV
▸ S28 Bg 0.000 7.640 eV
▸ S29 Au 0.001 7.668 eV
▸ S30 Au 0.001 7.700 eV
▸ S31 Bg 0.000 7.749 eV
▸ S32 Ag 0.000 7.786 eV
▸ S33 Au 0.008 7.797 eV
▸ S34 Bg 0.000 7.876 eV
▸ S35 Bu 0.306 7.878 eV
▸ S36 Bg 0.000 7.921 eV
▸ S37 Au 0.001 7.929 eV
▸ S38 Ag 0.000 7.945 eV
▸ S39 Bu 0.475 8.000 eV
▸ S40 Au 0.001 8.014 eV
▸ S41 Bg 0.000 8.079 eV
▸ S42 Au 0.022 8.131 eV
▸ S43 Bg 0.000 8.135 eV
▸ S44 Bg 0.000 8.147 eV
▸ S45 Au 0.006 8.211 eV
▸ S46 Ag 0.000 8.260 eV
▸ S47 Bg 0.000 8.306 eV
▸ S48 Au 0.003 8.317 eV
▸ S49 Bg 0.000 8.321 eV
▸ S50 Bu 0.900 8.439 eV
▸ S51 Au 0.008 8.501 eV
▸ S52 Bg 0.000 8.509 eV
▸ S53 Au 0.003 8.575 eV
▸ S54 Bu 0.110 8.613 eV
▸ S55 Bg 0.000 8.633 eV
▸ S56 Ag 0.000 8.686 eV
▸ S57 Bg 0.000 8.711 eV
▸ S58 Bu 0.058 8.724 eV
▸ S59 Au 0.001 8.787 eV
▸ S60 Ag 0.000 8.821 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41710.85

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:31:50

Legacy ID None

System

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

Short Name CID122393265

Formula C14H6F2S2

Mass 276.3 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
1473 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM