5,16-Difluoro-6,17-di(selenophen-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 (C26H10F2S2Se4) - #2211

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 0.085 eV
LUMO+2 A" 0 -0.579 eV
LUMO+1 A" 0 -0.881 eV
LUMO ● A" 0 -0.945 eV
HOMO ● A" 2 -6.847 eV
HOMO-1 A" 2 -7.128 eV
HOMO-2 A" 2 -7.160 eV
HOMO-3 A" 2 -7.979 eV
HOMO-4 A" 2 -8.173 eV
HOMO-5 A" 2 -8.307 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -315629.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 15:25:10

Added 2026-09-15 09:06:23

Legacy ID None

System

Full Name 5,16-Difluoro-6,17-di(selenophen-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 CID141655001

Formula C26H10F2S2Se4

Mass 740.4 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
2211 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM