7,18-Difluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[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 (C26H8F4S2Se4) - #2236

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 -1.135 eV
LUMO+2 A 0 -1.497 eV
LUMO+1 A 0 -1.895 eV
LUMO ● A 0 -3.003 eV
HOMO ● A 2 -7.011 eV
HOMO-1 A 2 -7.456 eV
HOMO-2 A 2 -7.691 eV
HOMO-3 A 2 -7.981 eV
HOMO-4 A 2 -8.338 eV
HOMO-5 A 2 -8.609 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -321016.94

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 14:26:11

Added 2026-09-15 09:28:31

Legacy ID None

System

Full Name 7,18-Difluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[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 CID141655052

Formula C26H8F4S2Se4

Mass 776.3 u

Point Group C1

Orientation xz

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
2236 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM