5-Fluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene (C26H9F3S2Se4) - #2239

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 -0.969 eV
LUMO+2 A 0 -1.099 eV
LUMO+1 A 0 -1.566 eV
LUMO ● A 0 -2.238 eV
HOMO ● A 2 -6.818 eV
HOMO-1 A 2 -7.227 eV
HOMO-2 A 2 -7.498 eV
HOMO-3 A 2 -8.330 eV
HOMO-4 A 2 -8.352 eV
HOMO-5 A 2 -8.391 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -318322.10

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 01:52:34

Added 2026-09-15 09:30:55

Legacy ID None

System

Full Name 5-Fluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene

Short Name CID141655056

Formula C26H9F3S2Se4

Mass 758.4 u

Point Group C1

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
2239 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM