6,18-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 #1785

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.300 3.657 eV
▸ S2 Bu 0.336 4.125 eV
▸ S3 Ag 0.000 4.131 eV
▸ S4 Ag 0.000 4.319 eV
▸ S5 Bg 0.000 4.722 eV
▸ S6 Bu 1.963 4.910 eV
▸ S7 Ag 0.000 5.018 eV
▸ S8 Bu 0.925 5.035 eV
▸ S9 Au 0.000 5.251 eV
▸ S10 Ag 0.000 5.482 eV
▸ S11 Bu 0.400 5.576 eV
▸ S12 Ag 0.000 5.632 eV
▸ S13 Bu 0.077 5.678 eV
▸ S14 Bu 0.460 5.799 eV
▸ S15 Bg 0.000 5.864 eV
▸ S16 Ag 0.000 5.903 eV
▸ S17 Ag 0.000 5.961 eV
▸ S18 Au 0.000 6.070 eV
▸ S19 Bu 0.873 6.077 eV
▸ S20 Ag 0.000 6.227 eV
▸ S21 Ag 0.000 6.294 eV
▸ S22 Bu 0.331 6.386 eV
▸ S23 Bu 0.029 6.485 eV
▸ S24 Bg 0.000 6.489 eV
▸ S25 Ag 0.000 6.532 eV
▸ S26 Bu 0.454 6.646 eV
▸ S27 Ag 0.000 6.713 eV
▸ S28 Bg 0.000 6.762 eV
▸ S29 Au 0.002 6.770 eV
▸ S30 Bu 0.357 6.802 eV
▸ S31 Au 0.000 6.899 eV
▸ S32 Au 0.003 6.911 eV
▸ S33 Bg 0.000 6.940 eV
▸ S34 Au 0.004 6.940 eV
▸ S35 Bu 0.002 6.943 eV
▸ S36 Ag 0.000 6.949 eV
▸ S37 Bg 0.000 6.951 eV
▸ S38 Au 0.002 7.025 eV
▸ S39 Bg 0.000 7.064 eV
▸ S40 Ag 0.000 7.079 eV
▸ S41 Bu 0.087 7.118 eV
▸ S42 Bg 0.000 7.124 eV
▸ S43 Ag 0.000 7.161 eV
▸ S44 Bu 0.149 7.161 eV
▸ S45 Ag 0.000 7.263 eV
▸ S46 Bg 0.000 7.265 eV
▸ S47 Bu 0.252 7.298 eV
▸ S48 Au 0.001 7.326 eV
▸ S49 Au 0.002 7.338 eV
▸ S50 Bg 0.000 7.400 eV
▸ S51 Au 0.000 7.453 eV
▸ S52 Bg 0.000 7.477 eV
▸ S53 Bu 0.028 7.498 eV
▸ S54 Ag 0.000 7.501 eV
▸ S55 Au 0.000 7.508 eV
▸ S56 Bg 0.000 7.575 eV
▸ S57 Au 0.003 7.593 eV
▸ S58 Bu 0.032 7.602 eV
▸ S59 Bg 0.000 7.637 eV
▸ S60 Au 0.000 7.641 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -46808.62

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:56:51

Legacy ID None

System

Full Name 6,18-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 3,10-DMeDNTT

Formula C24H16S2

Mass 368.5 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
1785 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM