5,16-Difluoro-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),5,9,13,15(19),16,20-nonaene (C26H8F4S2Se4) - #2244

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 Au 0 0.574 eV
LUMO+2 Bg 0 -0.517 eV
LUMO+1 Au 0 -0.877 eV
LUMO ● Bg 0 -0.962 eV
HOMO ● Au 2 -6.815 eV
HOMO-1 Bg 2 -7.139 eV
HOMO-2 Au 2 -7.184 eV
HOMO-3 Bg 2 -8.028 eV
HOMO-4 Au 2 -8.170 eV
HOMO-5 Au 2 -8.374 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -321031.73

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 19:31:28

Added 2026-09-15 09:35:34

Legacy ID None

System

Full Name 5,16-Difluoro-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),5,9,13,15(19),16,20-nonaene

Short Name CID141655061

Formula C26H8F4S2Se4

Mass 776.3 u

Point Group C2h

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
2244 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM