6,17-Bis(3-fluoroselenophen-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 (C26H10F2S4Se2) - #2233

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 A' 0 0.393 eV
LUMO+2 A" 0 0.215 eV
LUMO+1 A" 0 -0.639 eV
LUMO ● A" 0 -1.211 eV
HOMO ● A" 2 -6.513 eV
HOMO-1 A" 2 -7.188 eV
HOMO-2 A" 2 -7.320 eV
HOMO-3 A" 2 -7.703 eV
HOMO-4 A" 2 -8.271 eV
HOMO-5 A" 2 -8.405 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -206595.93

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 08:58:08

Added 2026-09-15 09:25:44

Legacy ID None

System

Full Name 6,17-Bis(3-fluoroselenophen-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 CID141655045

Formula C26H10F2S4Se2

Mass 646.5 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
2233 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM