5,16-Difluoro-6,17-bis(3-fluorothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene (C26H8F4S6) - #2170

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A' 0 0.567 eV
LUMO+2 A" 0 -0.454 eV
LUMO+1 A" 0 -0.788 eV
LUMO ● A" 0 -0.942 eV
HOMO ● A" 2 -6.834 eV
HOMO-1 A" 2 -7.171 eV
HOMO-2 A" 2 -7.220 eV
HOMO-3 A" 2 -8.224 eV
HOMO-4 A" 2 -8.243 eV
HOMO-5 A" 2 -8.716 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -102964.11

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:38:11

Added 2026-09-15 08:29:55

Legacy ID None

System

Full Name 5,16-Difluoro-6,17-bis(3-fluorothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene

Short Name CID138554439

Formula C26H8F4S6

Mass 588.7 u

Point Group Cs

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
2170 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM