7,18-Difluoro-6,17-bis(3-fluorothiophen-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 (C26H8F4S6) - #2169

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A" 0 0.302 eV
LUMO+2 A" 0 0.211 eV
LUMO+1 A" 0 -0.568 eV
LUMO ● A" 0 -1.332 eV
HOMO ● A" 2 -6.679 eV
HOMO-1 A" 2 -7.361 eV
HOMO-2 A" 2 -7.384 eV
HOMO-3 A" 2 -7.886 eV
HOMO-4 A" 2 -8.356 eV
HOMO-5 A" 2 -8.727 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -102964.16

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:21:45

Added 2026-09-15 08:29:17

Legacy ID None

System

Full Name 7,18-Difluoro-6,17-bis(3-fluorothiophen-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 CID138554438

Formula C26H8F4S6

Mass 588.7 u

Point Group Cs

Orientation xy

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
2169 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM