6,17-Bis(3-fluorobenzo[f][1]benzoselenol-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene (C42H18F2S4Se2) - #2213

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 Au 0 -0.130 eV
LUMO+2 Bg 0 -0.477 eV
LUMO+1 Au 0 -1.166 eV
LUMO ● Bg 0 -1.215 eV
HOMO ● Au 2 -6.655 eV
HOMO-1 Bg 2 -6.825 eV
HOMO-2 Au 2 -6.948 eV
HOMO-3 Au 2 -7.351 eV
HOMO-4 Bg 2 -7.461 eV
HOMO-5 Bg 2 -8.034 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -223316.44

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 22:56:19

Added 2026-09-15 09:07:55

Legacy ID None

System

Full Name 6,17-Bis(3-fluorobenzo[f][1]benzoselenol-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene

Short Name CID141655004

Formula C42H18F2S4Se2

Mass 846.8 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
2213 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM