2-[4-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-b][1]benzothiole (C34H14F4S4) - excitons of #2272

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B 1.828 4.107 eV
▸ S2 A 0.109 4.256 eV
▸ S3 B 0.886 4.405 eV
▸ S4 A 0.010 4.557 eV
▸ S5 B 0.026 4.802 eV
▸ S6 A 0.000 4.812 eV
▸ S7 A 0.020 4.991 eV
▸ S8 A 0.000 5.033 eV
▸ S9 B 0.000 5.033 eV
▸ S10 B 0.319 5.106 eV
▸ S11 A 0.004 5.203 eV
▸ S12 B 0.327 5.276 eV
▸ S13 A 0.001 5.365 eV
▸ S14 A 0.000 5.434 eV
▸ S15 B 0.124 5.474 eV
▸ S16 A 0.000 5.589 eV
▸ S17 B 0.015 5.590 eV
▸ S18 B 0.219 5.654 eV
▸ S19 A 0.008 5.714 eV
▸ S20 A 0.000 5.785 eV
▸ S21 B 0.001 5.790 eV
▸ S22 B 0.086 5.853 eV
▸ S23 A 0.030 5.861 eV
▸ S24 B 0.618 5.915 eV
▸ S25 A 0.054 5.938 eV
▸ S26 B 0.019 5.972 eV
▸ S27 A 0.017 6.060 eV
▸ S28 B 0.123 6.083 eV
▸ S29 A 0.006 6.142 eV
▸ S30 A 0.042 6.214 eV
▸ S31 A 0.005 6.275 eV
▸ S32 B 0.010 6.283 eV
▸ S33 B 0.001 6.294 eV
▸ S34 B 0.225 6.337 eV
▸ S35 A 0.046 6.348 eV
▸ S36 B 0.002 6.387 eV
▸ S37 A 0.004 6.452 eV
▸ S38 B 0.115 6.476 eV
▸ S39 B 0.189 6.482 eV
▸ S40 B 0.171 6.531 eV
▸ S41 A 0.053 6.571 eV
▸ S42 B 0.887 6.601 eV
▸ S43 B 0.359 6.648 eV
▸ S44 A 0.022 6.655 eV
▸ S45 A 0.163 6.678 eV
▸ S46 A 0.004 6.693 eV
▸ S47 B 0.260 6.705 eV
▸ S48 A 0.005 6.712 eV
▸ S49 A 0.019 6.728 eV
▸ S50 B 0.113 6.758 eV
▸ S51 B 0.004 6.806 eV
▸ S52 B 0.680 6.816 eV
▸ S53 A 0.001 6.828 eV
▸ S54 A 0.002 6.835 eV
▸ S55 A 0.005 6.847 eV
▸ S56 B 0.018 6.905 eV
▸ S57 A 0.034 6.910 eV
▸ S58 B 0.011 6.913 eV
▸ S59 A 0.009 6.955 eV
▸ S60 B 0.005 6.995 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -89685.30

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 06:19:28

Added 2026-09-15 10:05:57

Legacy ID None

System

Full Name 2-[4-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID170275030

PubChem CID 170275030

Formula C34H14F4S4

Mass 626.7 u

Point Group C2

Orientation yz

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
2272 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM