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 (C26H10F2S6) - #2175

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 0.421 eV
LUMO+2 B 0 0.318 eV
LUMO+1 A 0 -0.481 eV
LUMO ● B 0 -1.140 eV
HOMO ● A 2 -6.538 eV
HOMO-1 A 2 -7.214 eV
HOMO-2 B 2 -7.342 eV
HOMO-3 B 2 -7.737 eV
HOMO-4 A 2 -8.312 eV
HOMO-5 A 2 -8.723 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -97562.32

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:27:24

Added 2026-09-15 08:34:46

Legacy ID None

System

Full Name 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 CID138554454

Formula C26H10F2S6

Mass 552.7 u

Point Group C2

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
2175 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM