5-Fluoro-6,17-bis(3-fluoroselenophen-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 (C26H9F3S4Se2) - #2206

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A" 0 0.619 eV
LUMO+2 A" 0 -0.384 eV
LUMO+1 A" 0 -0.818 eV
LUMO ● A" 0 -0.947 eV
HOMO ● A" 2 -6.751 eV
HOMO-1 A" 2 -7.115 eV
HOMO-2 A" 2 -7.129 eV
HOMO-3 A" 2 -8.114 eV
HOMO-4 A" 2 -8.227 eV
HOMO-5 A" 2 -8.358 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -209296.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 10:12:03

Added 2026-09-15 09:02:58

Legacy ID None

System

Full Name 5-Fluoro-6,17-bis(3-fluoroselenophen-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 CID141654994

Formula C26H9F3S4Se2

Mass 664.5 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
2206 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM