4-Fluoro-3-[17-(4-fluoroisoquinolin-3-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-nonaen-6-yl]isoquinoline (C36H16F2N2S4) - #2171

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 -0.505 eV
LUMO+2 Bg 0 -0.645 eV
LUMO+1 Au 0 -0.859 eV
LUMO ● Bg 0 -1.215 eV
HOMO ● Au 2 -6.405 eV
HOMO-1 Au 2 -7.054 eV
HOMO-2 Bg 2 -7.190 eV
HOMO-3 Bg 2 -7.563 eV
HOMO-4 Au 2 -8.063 eV
HOMO-5 Au 2 -8.384 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -89337.02

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 08:03:10

Added 2026-09-15 08:30:38

Legacy ID None

System

Full Name 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-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-nonaen-6-yl]isoquinoline

Short Name CID138554440

Formula C36H16F2N2S4

Mass 642.8 u

Point Group C2h

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
2171 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM