12,24-Dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (C22H12S2) - excitons of #1458

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.841 4.007 eV
▸ S2 Bu 0.044 4.207 eV
▸ S3 Ag 0.000 4.463 eV
▸ S4 Ag 0.000 4.750 eV
▸ S5 Bu 0.167 5.096 eV
▸ S6 Ag 0.000 5.177 eV
▸ S7 Bg 0.000 5.290 eV
▸ S8 Bu 0.564 5.357 eV
▸ S9 Ag 0.000 5.468 eV
▸ S10 Bu 0.401 5.495 eV
▸ S11 Ag 0.000 5.540 eV
▸ S12 Bg 0.000 5.556 eV
▸ S13 Bu 0.101 5.659 eV
▸ S14 Ag 0.000 5.767 eV
▸ S15 Au 0.000 5.813 eV
▸ S16 Bu 0.465 5.876 eV
▸ S17 Ag 0.000 5.975 eV
▸ S18 Au 0.000 6.008 eV
▸ S19 Bu 0.492 6.272 eV
▸ S20 Bu 0.024 6.328 eV
▸ S21 Ag 0.000 6.390 eV
▸ S22 Bu 0.146 6.468 eV
▸ S23 Ag 0.000 6.507 eV
▸ S24 Bu 1.108 6.638 eV
▸ S25 Bu 0.422 6.684 eV
▸ S26 Ag 0.000 6.781 eV
▸ S27 Ag 0.000 6.802 eV
▸ S28 Bg 0.000 6.815 eV
▸ S29 Au 0.001 6.877 eV
▸ S30 Bu 0.045 6.920 eV
▸ S31 Bu 0.477 6.981 eV
▸ S32 Ag 0.000 7.005 eV
▸ S33 Ag 0.000 7.076 eV
▸ S34 Au 0.001 7.077 eV
▸ S35 Bg 0.000 7.109 eV
▸ S36 Ag 0.000 7.164 eV
▸ S37 Au 0.000 7.182 eV
▸ S38 Au 0.000 7.212 eV
▸ S39 Au 0.001 7.234 eV
▸ S40 Bg 0.000 7.246 eV
▸ S41 Bg 0.000 7.285 eV
▸ S42 Au 0.001 7.289 eV
▸ S43 Bg 0.000 7.304 eV
▸ S44 Ag 0.000 7.364 eV
▸ S45 Bg 0.000 7.366 eV
▸ S46 Ag 0.000 7.405 eV
▸ S47 Bu 0.136 7.453 eV
▸ S48 Bg 0.000 7.497 eV
▸ S49 Bu 0.348 7.499 eV
▸ S50 Au 0.001 7.528 eV
▸ S51 Bg 0.000 7.549 eV
▸ S52 Au 0.014 7.550 eV
▸ S53 Ag 0.000 7.582 eV
▸ S54 Bg 0.000 7.634 eV
▸ S55 Bu 0.159 7.707 eV
▸ S56 Au 0.006 7.707 eV
▸ S57 Ag 0.000 7.721 eV
▸ S58 Bg 0.000 7.773 eV
▸ S59 Bu 0.142 7.778 eV
▸ S60 Au 0.003 7.843 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44669.42

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:27:36

Legacy ID None

System

Full Name 12,24-Dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

Short Name CID102324151

Formula C22H12S2

Mass 340.5 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
1458 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM