7,19-Dimethyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (C24H16S2) - excitons of #1782

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.373 3.684 eV
▸ S2 Bu 0.206 4.110 eV
▸ S3 Ag 0.000 4.154 eV
▸ S4 Ag 0.000 4.305 eV
▸ S5 Bg 0.000 4.718 eV
▸ S6 Bu 2.207 4.846 eV
▸ S7 Ag 0.000 4.985 eV
▸ S8 Bu 0.799 5.103 eV
▸ S9 Au 0.000 5.255 eV
▸ S10 Ag 0.000 5.508 eV
▸ S11 Bu 0.187 5.563 eV
▸ S12 Ag 0.000 5.612 eV
▸ S13 Bu 0.262 5.680 eV
▸ S14 Bu 0.391 5.790 eV
▸ S15 Bg 0.000 5.846 eV
▸ S16 Ag 0.000 5.912 eV
▸ S17 Ag 0.000 6.008 eV
▸ S18 Au 0.000 6.083 eV
▸ S19 Bu 0.912 6.090 eV
▸ S20 Ag 0.000 6.219 eV
▸ S21 Ag 0.000 6.304 eV
▸ S22 Bu 0.371 6.415 eV
▸ S23 Bu 0.001 6.470 eV
▸ S24 Bg 0.000 6.480 eV
▸ S25 Ag 0.000 6.491 eV
▸ S26 Bu 0.342 6.686 eV
▸ S27 Bg 0.000 6.736 eV
▸ S28 Au 0.000 6.742 eV
▸ S29 Bu 0.320 6.772 eV
▸ S30 Ag 0.000 6.773 eV
▸ S31 Au 0.002 6.905 eV
▸ S32 Au 0.004 6.913 eV
▸ S33 Ag 0.000 6.916 eV
▸ S34 Au 0.001 6.927 eV
▸ S35 Bg 0.000 6.954 eV
▸ S36 Bg 0.000 6.964 eV
▸ S37 Bu 0.070 6.971 eV
▸ S38 Au 0.006 7.019 eV
▸ S39 Bg 0.000 7.053 eV
▸ S40 Ag 0.000 7.057 eV
▸ S41 Bu 0.154 7.106 eV
▸ S42 Bu 0.024 7.160 eV
▸ S43 Ag 0.000 7.172 eV
▸ S44 Bg 0.000 7.186 eV
▸ S45 Bu 0.472 7.256 eV
▸ S46 Ag 0.000 7.269 eV
▸ S47 Bg 0.000 7.319 eV
▸ S48 Au 0.000 7.328 eV
▸ S49 Au 0.000 7.395 eV
▸ S50 Bg 0.000 7.421 eV
▸ S51 Au 0.000 7.430 eV
▸ S52 Au 0.000 7.451 eV
▸ S53 Bg 0.000 7.466 eV
▸ S54 Bu 0.007 7.518 eV
▸ S55 Bg 0.000 7.530 eV
▸ S56 Bu 0.003 7.575 eV
▸ S57 Au 0.002 7.585 eV
▸ S58 Ag 0.000 7.613 eV
▸ S59 Ag 0.000 7.629 eV
▸ S60 Au 0.001 7.652 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -46808.61

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:55:59

Legacy ID None

System

Full Name 7,19-Dimethyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

Short Name 2,8-DMeDNTT

Formula C24H16S2

Mass 368.5 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
1782 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM