5,13,18,26-Tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene (C22H10S4) - excitons of #1972

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.732 3.861 eV
▸ S2 Bu 0.688 4.173 eV
▸ S3 Ag 0.000 4.462 eV
▸ S4 Bu 0.204 4.659 eV
▸ S5 Bg 0.000 4.842 eV
▸ S6 Ag 0.000 4.913 eV
▸ S7 Bu 0.472 4.986 eV
▸ S8 Au 0.000 4.997 eV
▸ S9 Ag 0.000 5.194 eV
▸ S10 Bu 0.481 5.277 eV
▸ S11 Ag 0.000 5.413 eV
▸ S12 Bg 0.000 5.461 eV
▸ S13 Au 0.000 5.524 eV
▸ S14 Bg 0.000 5.599 eV
▸ S15 Ag 0.000 5.630 eV
▸ S16 Bu 0.286 5.652 eV
▸ S17 Ag 0.000 5.756 eV
▸ S18 Au 0.000 5.785 eV
▸ S19 Bu 0.610 5.822 eV
▸ S20 Ag 0.000 5.880 eV
▸ S21 Bu 0.079 6.079 eV
▸ S22 Bg 0.000 6.137 eV
▸ S23 Au 0.000 6.207 eV
▸ S24 Bu 0.077 6.211 eV
▸ S25 Ag 0.000 6.272 eV
▸ S26 Bu 0.097 6.432 eV
▸ S27 Ag 0.000 6.441 eV
▸ S28 Bu 1.029 6.547 eV
▸ S29 Ag 0.000 6.577 eV
▸ S30 Bu 0.253 6.606 eV
▸ S31 Bg 0.000 6.629 eV
▸ S32 Au 0.000 6.643 eV
▸ S33 Bu 0.333 6.749 eV
▸ S34 Au 0.001 6.765 eV
▸ S35 Ag 0.000 6.791 eV
▸ S36 Ag 0.000 6.825 eV
▸ S37 Bg 0.000 6.839 eV
▸ S38 Bu 0.019 6.870 eV
▸ S39 Bu 0.187 6.936 eV
▸ S40 Au 0.001 6.944 eV
▸ S41 Ag 0.000 6.973 eV
▸ S42 Ag 0.000 7.033 eV
▸ S43 Bg 0.000 7.063 eV
▸ S44 Bu 0.132 7.088 eV
▸ S45 Bu 0.017 7.177 eV
▸ S46 Bg 0.000 7.183 eV
▸ S47 Au 0.002 7.213 eV
▸ S48 Bg 0.000 7.240 eV
▸ S49 Au 0.012 7.246 eV
▸ S50 Bu 0.130 7.258 eV
▸ S51 Au 0.003 7.261 eV
▸ S52 Ag 0.000 7.279 eV
▸ S53 Bg 0.000 7.327 eV
▸ S54 Au 0.008 7.340 eV
▸ S55 Ag 0.000 7.355 eV
▸ S56 Bg 0.000 7.384 eV
▸ S57 Au 0.000 7.416 eV
▸ S58 Bg 0.000 7.433 eV
▸ S59 Ag 0.000 7.450 eV
▸ S60 Au 0.000 7.459 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -66309.06

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:27:14

Legacy ID None

System

Full Name 5,13,18,26-Tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene

Short Name CID57913344

Formula C22H10S4

Mass 402.6 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
1972 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM