3,9-Dithianonacyclo[20.6.2.02,6.07,27.08,12.013,26.016,25.019,24.023,28]triaconta-1(28),2(6),4,7,10,12,14,16(25),17,19(24),20,22,26,29-tetradecaene (C28H12S2) - #2049

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A" 0 0.412 eV
LUMO+2 A" 0 0.301 eV
LUMO+1 A" 0 -0.693 eV
LUMO ● A" 0 -0.835 eV
HOMO ● A" 2 -6.677 eV
HOMO-1 A" 2 -6.784 eV
HOMO-2 A" 2 -7.999 eV
HOMO-3 A" 2 -8.239 eV
HOMO-4 A" 2 -8.319 eV
HOMO-5 A" 2 -8.520 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50891.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 09:03:11

Legacy ID None

System

Full Name 3,9-Dithianonacyclo[20.6.2.02,6.07,27.08,12.013,26.016,25.019,24.023,28]triaconta-1(28),2(6),4,7,10,12,14,16(25),17,19(24),20,22,26,29-tetradecaene

Short Name dithienocoronene

Formula C28H12S2

Mass 412.5 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
2049 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM