2-[5-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-3,6-difluoro-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole (C34H16F2S6) - excitons of #2273

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B 2.018 4.092 eV
▸ S2 A 0.099 4.118 eV
▸ S3 A 0.011 4.265 eV
▸ S4 B 0.100 4.276 eV
▸ S5 B 0.317 4.327 eV
▸ S6 A 0.071 4.454 eV
▸ S7 A 0.018 4.648 eV
▸ S8 B 0.074 4.735 eV
▸ S9 B 0.068 4.762 eV
▸ S10 A 0.022 4.763 eV
▸ S11 A 0.000 4.988 eV
▸ S12 B 0.047 4.999 eV
▸ S13 A 0.000 5.032 eV
▸ S14 B 0.000 5.032 eV
▸ S15 A 0.001 5.235 eV
▸ S16 B 0.013 5.236 eV
▸ S17 B 0.907 5.312 eV
▸ S18 A 0.162 5.339 eV
▸ S19 A 0.000 5.515 eV
▸ S20 B 0.009 5.530 eV
▸ S21 A 0.015 5.590 eV
▸ S22 A 0.020 5.591 eV
▸ S23 B 0.086 5.592 eV
▸ S24 B 0.493 5.614 eV
▸ S25 A 0.001 5.632 eV
▸ S26 B 0.005 5.700 eV
▸ S27 A 0.001 5.746 eV
▸ S28 B 0.004 5.747 eV
▸ S29 A 0.032 5.779 eV
▸ S30 A 0.003 5.882 eV
▸ S31 B 0.066 5.898 eV
▸ S32 B 0.011 5.929 eV
▸ S33 B 0.009 5.986 eV
▸ S34 A 0.001 6.005 eV
▸ S35 B 0.208 6.007 eV
▸ S36 A 0.001 6.010 eV
▸ S37 A 0.000 6.027 eV
▸ S38 B 0.038 6.059 eV
▸ S39 B 0.224 6.166 eV
▸ S40 A 0.003 6.181 eV
▸ S41 A 0.002 6.199 eV
▸ S42 B 0.010 6.234 eV
▸ S43 A 0.000 6.273 eV
▸ S44 B 0.002 6.305 eV
▸ S45 A 0.033 6.305 eV
▸ S46 B 0.009 6.338 eV
▸ S47 A 0.000 6.397 eV
▸ S48 B 1.192 6.417 eV
▸ S49 A 0.084 6.532 eV
▸ S50 B 0.498 6.539 eV
▸ S51 A 0.001 6.590 eV
▸ S52 B 0.180 6.608 eV
▸ S53 A 0.000 6.620 eV
▸ S54 B 0.018 6.637 eV
▸ S55 A 0.001 6.648 eV
▸ S56 B 0.241 6.671 eV
▸ S57 A 0.126 6.710 eV
▸ S58 B 0.088 6.721 eV
▸ S59 A 0.001 6.736 eV
▸ S60 B 0.019 6.761 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -105954.63

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 10:58:41

Added 2026-09-15 10:06:51

Legacy ID None

System

Full Name 2-[5-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-3,6-difluoro-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID170275139

PubChem CID 170275139

Formula C34H16F2S6

Mass 654.9 u

Point Group C2

Orientation xz

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
2273 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM