7,19-Diphenyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (C34H20S2) - #2100

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 B 0 0.224 eV
LUMO+2 A 0 0.218 eV
LUMO+1 A 0 -0.280 eV
LUMO ● B 0 -1.106 eV
HOMO ● A 2 -6.546 eV
HOMO-1 B 2 -7.332 eV
HOMO-2 A 2 -7.470 eV
HOMO-3 B 2 -7.996 eV
HOMO-4 A 2 -8.349 eV
HOMO-5 A 2 -8.627 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -57241.87

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:48:32

Added 2026-09-15 07:26:53

Legacy ID None

System

Full Name 7,19-Diphenyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

Short Name 29DPhDNTT

Formula C34H20S2

Mass 492.7 u

Point Group C2

Orientation yx

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
2100 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM