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) - #1812

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 B1 0 0.412 eV
LUMO+2 A2 0 0.007 eV
LUMO+1 B1 0 -0.382 eV
LUMO ● B1 0 -0.947 eV
HOMO ● A2 2 -6.595 eV
HOMO-1 B1 2 -7.326 eV
HOMO-2 A2 2 -7.706 eV
HOMO-3 A2 2 -8.424 eV
HOMO-4 B1 2 -8.442 eV
HOMO-5 B1 2 -8.695 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
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
1812 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM