6,18-Dithiapentacyclo[11.7.0.0^{3,11}.0^{5,9}.0^{15,19}]icosa-1(13),2,4,7,9,11,14,16,19-nonaene (C18H10S2) - excitons of #1441

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 A1 0.109 3.049 eV
▸ S2 B1 0.002 3.728 eV
▸ S3 B1 0.028 4.122 eV
▸ S4 B1 0.371 4.594 eV
▸ S5 A1 0.021 5.004 eV
▸ S6 B2 0.000 5.029 eV
▸ S7 A2 0.000 5.035 eV
▸ S8 B1 3.772 5.055 eV
▸ S9 A1 0.010 5.136 eV
▸ S10 A1 0.000 5.380 eV
▸ S11 A1 0.001 5.690 eV
▸ S12 A1 0.015 5.811 eV
▸ S13 B1 0.470 5.941 eV
▸ S14 B1 0.063 5.963 eV
▸ S15 B2 0.000 6.192 eV
▸ S16 A1 0.018 6.241 eV
▸ S17 B2 0.000 6.364 eV
▸ S18 B1 0.000 6.388 eV
▸ S19 A1 0.285 6.477 eV
▸ S20 B2 0.000 6.513 eV
▸ S21 A1 0.001 6.540 eV
▸ S22 A2 0.000 6.629 eV
▸ S23 B1 0.004 6.711 eV
▸ S24 A2 0.000 6.723 eV
▸ S25 A2 0.000 6.729 eV
▸ S26 A1 0.042 6.752 eV
▸ S27 B2 0.001 6.759 eV
▸ S28 A2 0.000 6.801 eV
▸ S29 B2 0.000 6.889 eV
▸ S30 B1 0.004 6.929 eV
▸ S31 B2 0.000 6.950 eV
▸ S32 A2 0.000 6.996 eV
▸ S33 B1 0.009 7.012 eV
▸ S34 A2 0.000 7.058 eV
▸ S35 B2 0.004 7.159 eV
▸ S36 B1 0.038 7.168 eV
▸ S37 A1 0.000 7.196 eV
▸ S38 A2 0.000 7.228 eV
▸ S39 B1 0.003 7.289 eV
▸ S40 B2 0.001 7.332 eV
▸ S41 A1 0.000 7.335 eV
▸ S42 A2 0.000 7.438 eV
▸ S43 B1 0.007 7.459 eV
▸ S44 B2 0.000 7.474 eV
▸ S45 B1 0.069 7.561 eV
▸ S46 A1 0.124 7.662 eV
▸ S47 A2 0.000 7.666 eV
▸ S48 B2 0.000 7.681 eV
▸ S49 A2 0.000 7.733 eV
▸ S50 B2 0.001 7.853 eV
▸ S51 A2 0.000 7.862 eV
▸ S52 A2 0.000 7.880 eV
▸ S53 A1 0.002 7.889 eV
▸ S54 B1 0.075 7.940 eV
▸ S55 A2 0.000 7.958 eV
▸ S56 B2 0.000 7.975 eV
▸ S57 A2 0.000 8.040 eV
▸ S58 B2 0.000 8.085 eV
▸ S59 B1 0.016 8.090 eV
▸ S60 A2 0.000 8.096 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40488.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 17:15:05

Added 2026-09-10 20:24:01

Legacy ID None

System

Full Name 6,18-Dithiapentacyclo[11.7.0.0^{3,11}.0^{5,9}.0^{15,19}]icosa-1(13),2,4,7,9,11,14,16,19-nonaene

Short Name ADT

PubChem CID 59005065

Formula C18H10S2

Mass 290.4 u

Point Group C2v

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
1441 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM