12,24-Dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (C22H12S2) - excitons of #1543

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 Bu 0.254 4.158 eV
▸ S2 Bu 0.421 4.186 eV
▸ S3 Ag 0.000 4.279 eV
▸ S4 Ag 0.000 4.659 eV
▸ S5 Bu 1.059 4.887 eV
▸ S6 Bu 0.790 5.060 eV
▸ S7 Ag 0.000 5.111 eV
▸ S8 Bg 0.000 5.295 eV
▸ S9 Bu 0.437 5.498 eV
▸ S10 Bg 0.000 5.553 eV
▸ S11 Ag 0.000 5.669 eV
▸ S12 Ag 0.000 5.687 eV
▸ S13 Bu 0.043 5.738 eV
▸ S14 Au 0.000 5.841 eV
▸ S15 Ag 0.000 6.027 eV
▸ S16 Ag 0.000 6.080 eV
▸ S17 Au 0.000 6.128 eV
▸ S18 Bu 0.016 6.202 eV
▸ S19 Ag 0.000 6.209 eV
▸ S20 Bu 0.089 6.278 eV
▸ S21 Ag 0.000 6.372 eV
▸ S22 Bu 0.548 6.410 eV
▸ S23 Bu 0.168 6.514 eV
▸ S24 Ag 0.000 6.560 eV
▸ S25 Ag 0.000 6.700 eV
▸ S26 Bu 0.183 6.723 eV
▸ S27 Bu 0.142 6.803 eV
▸ S28 Bg 0.000 6.809 eV
▸ S29 Ag 0.000 6.842 eV
▸ S30 Au 0.002 6.844 eV
▸ S31 Bg 0.000 6.957 eV
▸ S32 Bu 0.080 7.058 eV
▸ S33 Au 0.000 7.078 eV
▸ S34 Bg 0.000 7.078 eV
▸ S35 Bu 1.466 7.120 eV
▸ S36 Au 0.000 7.137 eV
▸ S37 Bg 0.000 7.184 eV
▸ S38 Ag 0.000 7.264 eV
▸ S39 Au 0.009 7.291 eV
▸ S40 Bu 0.038 7.304 eV
▸ S41 Bg 0.000 7.337 eV
▸ S42 Ag 0.000 7.357 eV
▸ S43 Bu 0.211 7.401 eV
▸ S44 Au 0.003 7.411 eV
▸ S45 Bg 0.000 7.418 eV
▸ S46 Au 0.008 7.426 eV
▸ S47 Bg 0.000 7.443 eV
▸ S48 Au 0.000 7.452 eV
▸ S49 Ag 0.000 7.457 eV
▸ S50 Bg 0.000 7.499 eV
▸ S51 Au 0.000 7.541 eV
▸ S52 Au 0.002 7.548 eV
▸ S53 Bu 0.129 7.557 eV
▸ S54 Ag 0.000 7.593 eV
▸ S55 Bg 0.000 7.650 eV
▸ S56 Bu 0.134 7.662 eV
▸ S57 Au 0.000 7.690 eV
▸ S58 Ag 0.000 7.735 eV
▸ S59 Bg 0.000 7.746 eV
▸ S60 Bg 0.000 7.772 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44669.52

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:50:50

Legacy ID None

System

Full Name 12,24-Dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

Short Name CID59235944

Formula C22H12S2

Mass 340.5 u

Point Group C2h

Orientation xy

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
1543 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM