2-[7,18-Difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[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]-3-fluoropyridine (C28H10F4N2S4) - #2190

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 0.174 eV
LUMO+2 Ag 0 -0.053 eV
LUMO+1 Au 0 -0.675 eV
LUMO ● Ag 0 -1.324 eV
HOMO ● Au 2 -6.744 eV
HOMO-1 Ag 2 -7.442 eV
HOMO-2 Au 2 -7.469 eV
HOMO-3 Ag 2 -8.145 eV
HOMO-4 Au 2 -8.351 eV
HOMO-5 Au 2 -9.014 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -86378.68

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 01:19:16

Added 2026-09-15 08:49:11

Legacy ID None

System

Full Name 2-[7,18-Difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[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]-3-fluoropyridine

Short Name CID138554842

Formula C28H10F4N2S4

Mass 578.6 u

Point Group Ci

Orientation xz

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
2190 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM