16,21,29-Trithiaoctacyclo[15.14.0.02,15.04,13.06,11.019,30.020,28.022,27]hentriaconta-1(31),2,4,6,8,10,12,14,17,19(30),20(28),22,24,26-tetradecaene (C28H14S3) - #1976

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A" 0 0.477 eV
LUMO+2 A" 0 0.382 eV
LUMO+1 A" 0 -0.433 eV
LUMO ● A" 0 -1.277 eV
HOMO ● A" 2 -6.524 eV
HOMO-1 A" 2 -6.970 eV
HOMO-2 A" 2 -7.594 eV
HOMO-3 A" 2 -7.791 eV
HOMO-4 A" 2 -8.345 eV
HOMO-5 A" 2 -8.668 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -61759.43

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:28:45

Legacy ID None

System

Full Name 16,21,29-Trithiaoctacyclo[15.14.0.02,15.04,13.06,11.019,30.020,28.022,27]hentriaconta-1(31),2,4,6,8,10,12,14,17,19(30),20(28),22,24,26-tetradecaene

Short Name CID57913394

Formula C28H14S3

Mass 446.6 u

Point Group Cs

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1976 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM