3-[5,16-Difluoro-17-(4-fluoroisoquinolin-3-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-nonaen-6-yl]-4-fluoroisoquinoline (C36H14F4N2S4) - #2173

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 -0.539 eV
LUMO+2 Bg 0 -0.621 eV
LUMO+1 Au 0 -0.963 eV
LUMO ● Bg 0 -1.037 eV
HOMO ● Au 2 -6.686 eV
HOMO-1 Bg 2 -7.084 eV
HOMO-2 Au 2 -7.167 eV
HOMO-3 Bg 2 -7.997 eV
HOMO-4 Au 2 -8.038 eV
HOMO-5 Au 2 -8.495 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -94738.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 11:38:46

Added 2026-09-15 08:32:42

Legacy ID None

System

Full Name 3-[5,16-Difluoro-17-(4-fluoroisoquinolin-3-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-nonaen-6-yl]-4-fluoroisoquinoline

Short Name CID138554443

Formula C36H14F4N2S4

Mass 678.8 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
2173 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM