3-Fluoro-2-[17-(3-fluoro-2-pyridinyl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]pyridine (C28H12F2N2S2Se2) - #2217

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 A 0 -0.100 eV
LUMO+2 A 0 -0.793 eV
LUMO+1 A 0 -1.220 eV
LUMO ● A 0 -1.597 eV
HOMO ● A 2 -6.357 eV
HOMO-1 A 2 -6.618 eV
HOMO-2 A 2 -7.161 eV
HOMO-3 A 2 -7.705 eV
HOMO-4 A 2 -8.125 eV
HOMO-5 A 2 -8.335 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -190002.33

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 20:57:03

Added 2026-09-15 09:12:02

Legacy ID None

System

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

Short Name CID141655010

Formula C28H12F2N2S2Se2

Mass 636.5 u

Point Group C1

Orientation xz

Geometry

Substrate

Light

Energy Mode
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Broadening
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ID XC Functional Basis Set Code Charge Spin Casida Legacy
2217 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM