6,18-Dimethoxy-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 (C24H16O2S2) - excitons of #1963

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.214 3.642 eV
▸ S2 Ag 0.000 4.034 eV
▸ S3 Bu 0.672 4.074 eV
▸ S4 Ag 0.000 4.402 eV
▸ S5 Bg 0.000 4.719 eV
▸ S6 Bu 0.082 4.946 eV
▸ S7 Bu 2.550 4.999 eV
▸ S8 Ag 0.000 5.035 eV
▸ S9 Au 0.000 5.235 eV
▸ S10 Ag 0.000 5.439 eV
▸ S11 Bu 0.355 5.535 eV
▸ S12 Ag 0.000 5.589 eV
▸ S13 Bu 0.311 5.626 eV
▸ S14 Ag 0.000 5.725 eV
▸ S15 Bu 0.193 5.802 eV
▸ S16 Bg 0.000 5.807 eV
▸ S17 Ag 0.000 5.921 eV
▸ S18 Au 0.000 6.004 eV
▸ S19 Bu 0.633 6.055 eV
▸ S20 Ag 0.000 6.140 eV
▸ S21 Bu 0.594 6.256 eV
▸ S22 Ag 0.000 6.284 eV
▸ S23 Bg 0.000 6.408 eV
▸ S24 Bu 0.157 6.466 eV
▸ S25 Au 0.006 6.540 eV
▸ S26 Ag 0.000 6.552 eV
▸ S27 Bu 0.536 6.597 eV
▸ S28 Ag 0.000 6.647 eV
▸ S29 Bg 0.000 6.657 eV
▸ S30 Bu 0.002 6.678 eV
▸ S31 Au 0.005 6.771 eV
▸ S32 Bg 0.000 6.775 eV
▸ S33 Bu 0.099 6.805 eV
▸ S34 Au 0.019 6.915 eV
▸ S35 Ag 0.000 6.915 eV
▸ S36 Bg 0.000 6.946 eV
▸ S37 Bu 0.010 6.977 eV
▸ S38 Au 0.000 6.981 eV
▸ S39 Bg 0.000 7.025 eV
▸ S40 Au 0.000 7.031 eV
▸ S41 Ag 0.000 7.055 eV
▸ S42 Ag 0.000 7.074 eV
▸ S43 Bg 0.000 7.129 eV
▸ S44 Au 0.022 7.148 eV
▸ S45 Bu 0.196 7.161 eV
▸ S46 Bg 0.000 7.224 eV
▸ S47 Ag 0.000 7.247 eV
▸ S48 Bg 0.000 7.272 eV
▸ S49 Bu 0.112 7.291 eV
▸ S50 Au 0.000 7.327 eV
▸ S51 Ag 0.000 7.329 eV
▸ S52 Bg 0.000 7.337 eV
▸ S53 Au 0.001 7.392 eV
▸ S54 Au 0.000 7.404 eV
▸ S55 Bu 0.142 7.464 eV
▸ S56 Ag 0.000 7.477 eV
▸ S57 Bg 0.000 7.484 eV
▸ S58 Au 0.004 7.505 eV
▸ S59 Au 0.001 7.528 eV
▸ S60 Bu 0.021 7.537 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50902.40

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:22:36

Legacy ID None

System

Full Name 6,18-Dimethoxy-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 CID57577870

Formula C24H16O2S2

Mass 400.5 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
1963 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM