7-Fluoro-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 (C26H9F3S4Se2) - #2240

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 -0.343 eV
LUMO+2 A 0 -0.797 eV
LUMO+1 A 0 -1.298 eV
LUMO ● A 0 -2.763 eV
HOMO ● A 2 -6.985 eV
HOMO-1 A 2 -7.400 eV
HOMO-2 A 2 -7.632 eV
HOMO-3 A 2 -7.868 eV
HOMO-4 A 2 -7.946 eV
HOMO-5 A 2 -8.572 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -209291.22

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 02:05:11

Added 2026-09-15 09:31:41

Legacy ID None

System

Full Name 7-Fluoro-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 CID141655057

Formula C26H9F3S4Se2

Mass 664.5 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
2240 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM