16-Thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene (C28H14S) - excitons of #1812

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2 0.608 3.671 eV
▸ S2 A1 0.018 3.951 eV
▸ S3 B2 0.009 3.979 eV
▸ S4 B2 0.019 4.531 eV
▸ S5 A1 0.051 4.666 eV
▸ S6 A1 0.333 4.785 eV
▸ S7 B2 0.025 4.870 eV
▸ S8 B2 0.130 5.017 eV
▸ S9 A1 0.004 5.044 eV
▸ S10 B2 0.490 5.098 eV
▸ S11 A1 0.533 5.175 eV
▸ S12 B2 0.137 5.260 eV
▸ S13 B2 0.055 5.531 eV
▸ S14 A1 0.000 5.576 eV
▸ S15 B1 0.000 5.586 eV
▸ S16 A1 0.003 5.586 eV
▸ S17 A1 0.365 5.694 eV
▸ S18 B2 0.025 5.846 eV
▸ S19 A2 0.000 5.891 eV
▸ S20 A1 0.004 5.963 eV
▸ S21 B2 0.001 5.974 eV
▸ S22 A1 0.108 6.031 eV
▸ S23 B2 1.951 6.101 eV
▸ S24 A1 0.126 6.231 eV
▸ S25 A1 0.044 6.291 eV
▸ S26 B2 0.035 6.299 eV
▸ S27 B2 0.000 6.419 eV
▸ S28 B2 0.027 6.517 eV
▸ S29 A1 0.005 6.540 eV
▸ S30 A1 0.288 6.609 eV
▸ S31 B2 0.022 6.622 eV
▸ S32 A2 0.000 6.709 eV
▸ S33 B1 0.000 6.732 eV
▸ S34 A1 0.046 6.739 eV
▸ S35 B2 0.197 6.776 eV
▸ S36 A1 0.210 6.808 eV
▸ S37 A2 0.000 6.862 eV
▸ S38 A1 0.034 6.883 eV
▸ S39 B1 0.002 6.890 eV
▸ S40 A2 0.000 6.891 eV
▸ S41 B2 0.002 6.942 eV
▸ S42 A1 0.296 7.005 eV
▸ S43 B2 0.078 7.022 eV
▸ S44 A1 0.592 7.041 eV
▸ S45 B1 0.005 7.060 eV
▸ S46 B2 0.026 7.158 eV
▸ S47 B1 0.001 7.204 eV
▸ S48 A2 0.000 7.257 eV
▸ S49 A1 0.183 7.265 eV
▸ S50 B2 0.110 7.282 eV
▸ S51 A2 0.000 7.284 eV
▸ S52 B1 0.001 7.285 eV
▸ S53 B2 0.128 7.295 eV
▸ S54 A1 0.052 7.325 eV
▸ S55 B1 0.002 7.360 eV
▸ S56 A2 0.000 7.371 eV
▸ S57 A2 0.000 7.382 eV
▸ S58 B1 0.000 7.385 eV
▸ S59 B2 0.314 7.420 eV
▸ S60 A1 0.096 7.434 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40087.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:08:06

Legacy ID None

System

Full Name 16-Thiaoctacyclo[15.12.0.02,15.03,8.04,28.09,14.018,23.024,29]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene

Short Name AC1Lcmvd

Formula C28H14S

Mass 382.5 u

Point Group C2v

Orientation yz

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
1812 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM