3-Fluoro-2-[17-(3-fluoro-2-pyridinyl)-11,22-dithia-7,18-diselenahexacyclo[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 (C28H12F2N2S2Se2) - #2228

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 0.043 eV
LUMO+2 A 0 -0.736 eV
LUMO+1 A 0 -1.320 eV
LUMO ● A 0 -1.671 eV
HOMO ● A 2 -6.519 eV
HOMO-1 A 2 -6.735 eV
HOMO-2 A 2 -7.098 eV
HOMO-3 A 2 -7.423 eV
HOMO-4 A 2 -7.810 eV
HOMO-5 A 2 -8.312 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -190005.44

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 15:35:24

Added 2026-09-15 09:21:55

Legacy ID None

System

Full Name 3-Fluoro-2-[17-(3-fluoro-2-pyridinyl)-11,22-dithia-7,18-diselenahexacyclo[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 CID141655036

Formula C28H12F2N2S2Se2

Mass 636.5 u

Point Group C1

Orientation xz

Geometry

Substrate

Light

Energy Mode
Polarization
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k-Path

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Broadening
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ID XC Functional Basis Set Code Charge Spin Casida Legacy
2228 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM