4-Fluoro-3-[17-(4-fluoro-3-pyridinyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]pyridine (C28H12F2N2S4) - #2197

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Au 0 0.187 eV
LUMO+2 Bg 0 -0.405 eV
LUMO+1 Au 0 -0.885 eV
LUMO ● Bg 0 -1.012 eV
HOMO ● Au 2 -6.806 eV
HOMO-1 Au 2 -7.324 eV
HOMO-2 Bg 2 -7.369 eV
HOMO-3 Bg 2 -8.376 eV
HOMO-4 Au 2 -8.417 eV
HOMO-5 Bg 2 -9.238 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -80976.58

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 20:50:10

Added 2026-09-15 08:53:47

Legacy ID None

System

Full Name 4-Fluoro-3-[17-(4-fluoro-3-pyridinyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]pyridine

Short Name CID138554877

Formula C28H12F2N2S4

Mass 542.7 u

Point Group C2h

Orientation yx

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
2197 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM