7,18-Difluoro-6,17-dithiophen-2-yl-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-nonaene (C26H10F2S6) - #2196

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 Bg 0 0.363 eV
LUMO+2 Au 0 0.238 eV
LUMO+1 Au 0 -0.519 eV
LUMO ● Bg 0 -1.317 eV
HOMO ● Au 2 -6.670 eV
HOMO-1 Bg 2 -7.338 eV
HOMO-2 Au 2 -7.355 eV
HOMO-3 Bg 2 -7.835 eV
HOMO-4 Au 2 -8.372 eV
HOMO-5 Au 2 -8.693 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -97562.36

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:40:28

Added 2026-09-15 08:53:10

Legacy ID None

System

Full Name 7,18-Difluoro-6,17-dithiophen-2-yl-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-nonaene

Short Name CID138554859

Formula C26H10F2S6

Mass 552.7 u

Point Group C2h

Orientation yx

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
2196 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM