9,14-Dithiahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,19}.0^{15,20}]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (C18H8S2) - excitons of #1545

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 A1 0.004 4.070 eV
▸ S2 B1 0.108 4.211 eV
▸ S3 B1 0.109 4.797 eV
▸ S4 A1 0.349 4.947 eV
▸ S5 B1 0.227 5.051 eV
▸ S6 A2 0.000 5.193 eV
▸ S7 B2 0.000 5.305 eV
▸ S8 A1 0.189 5.404 eV
▸ S9 B1 0.067 5.459 eV
▸ S10 A1 0.008 5.576 eV
▸ S11 B1 0.302 5.759 eV
▸ S12 A1 0.132 5.855 eV
▸ S13 B1 0.357 5.964 eV
▸ S14 A1 0.111 6.018 eV
▸ S15 B1 0.428 6.165 eV
▸ S16 B2 0.000 6.200 eV
▸ S17 A1 0.542 6.288 eV
▸ S18 A2 0.000 6.324 eV
▸ S19 B1 0.244 6.346 eV
▸ S20 A1 0.001 6.505 eV
▸ S21 B1 0.024 6.654 eV
▸ S22 A1 0.128 6.768 eV
▸ S23 B1 0.093 6.795 eV
▸ S24 B2 0.001 6.911 eV
▸ S25 A1 0.104 7.028 eV
▸ S26 A2 0.000 7.029 eV
▸ S27 A2 0.000 7.129 eV
▸ S28 B2 0.000 7.196 eV
▸ S29 A1 0.003 7.199 eV
▸ S30 B1 0.173 7.230 eV
▸ S31 A2 0.000 7.238 eV
▸ S32 A2 0.000 7.307 eV
▸ S33 B1 0.083 7.343 eV
▸ S34 B2 0.000 7.353 eV
▸ S35 B2 0.002 7.403 eV
▸ S36 A2 0.000 7.412 eV
▸ S37 B1 0.000 7.484 eV
▸ S38 B2 0.004 7.519 eV
▸ S39 A1 0.030 7.527 eV
▸ S40 A2 0.000 7.565 eV
▸ S41 B2 0.001 7.582 eV
▸ S42 A2 0.000 7.593 eV
▸ S43 A1 0.000 7.600 eV
▸ S44 B2 0.001 7.625 eV
▸ S45 A2 0.000 7.651 eV
▸ S46 A2 0.000 7.659 eV
▸ S47 B1 0.278 7.715 eV
▸ S48 B2 0.010 7.716 eV
▸ S49 A1 0.371 7.762 eV
▸ S50 B2 0.000 7.777 eV
▸ S51 A2 0.000 7.794 eV
▸ S52 B2 0.000 7.844 eV
▸ S53 A2 0.000 7.858 eV
▸ S54 B2 0.001 7.886 eV
▸ S55 A2 0.000 7.896 eV
▸ S56 B1 0.366 7.902 eV
▸ S57 B2 0.003 7.970 eV
▸ S58 A1 0.587 7.998 eV
▸ S59 A2 0.000 8.039 eV
▸ S60 A1 0.019 8.058 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40456.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 17:03:28

Added 2026-09-10 20:51:21

Legacy ID None

System

Full Name 9,14-Dithiahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,19}.0^{15,20}]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

Short Name CID6428181

PubChem CID 6428181

Formula C18H8S2

Mass 288.4 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
1545 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM