17-(3-Fluoroselenophen-2-yl)-6-(3-fluorothiophen-2-yl)-5,11,22-trithia-16-selenahexacyclo[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) - #2210

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 0.477 eV
LUMO+2 A" 0 0.234 eV
LUMO+1 A" 0 -0.612 eV
LUMO ● A" 0 -1.194 eV
HOMO ● A" 2 -6.504 eV
HOMO-1 A" 2 -7.156 eV
HOMO-2 A" 2 -7.296 eV
HOMO-3 A" 2 -7.647 eV
HOMO-4 A" 2 -8.266 eV
HOMO-5 A" 2 -8.399 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -206596.00

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 08:46:55

Added 2026-09-15 09:05:42

Legacy ID None

System

Full Name 17-(3-Fluoroselenophen-2-yl)-6-(3-fluorothiophen-2-yl)-5,11,22-trithia-16-selenahexacyclo[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 CID141654998

Formula C26H10F2S4Se2

Mass 646.5 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
2210 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM