2-[5,16-Difluoro-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),2,4(8),5,9,13,15(19),16,20-nonaen-6-yl]-3-fluoropyridine (C28H10F4N2S2Se2) - #2238

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 0.217 eV
LUMO+2 Bg 0 -0.479 eV
LUMO+1 Au 0 -0.943 eV
LUMO ● Bg 0 -1.019 eV
HOMO ● Au 2 -6.771 eV
HOMO-1 Bg 2 -7.243 eV
HOMO-2 Au 2 -7.375 eV
HOMO-3 Au 2 -8.133 eV
HOMO-4 Bg 2 -8.221 eV
HOMO-5 Bg 2 -8.995 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -195412.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 10:58:39

Added 2026-09-15 09:30:06

Legacy ID None

System

Full Name 2-[5,16-Difluoro-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),2,4(8),5,9,13,15(19),16,20-nonaen-6-yl]-3-fluoropyridine

Short Name CID141655055

Formula C28H10F4N2S2Se2

Mass 672.5 u

Point Group C2h

Orientation yx

Geometry

Substrate

Light

Energy Mode
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ID XC Functional Basis Set Code Charge Spin Casida Legacy
2238 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM