3-[7,18-Difluoro-17-(4-fluorobenzo[g]isoquinolin-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]-4-fluorobenzo[g]isoquinoline (C44H18F4N2S4) - #2187

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 -0.487 eV
LUMO+2 A 0 -0.966 eV
LUMO+1 A 0 -1.407 eV
LUMO ● A 0 -1.532 eV
HOMO ● A 2 -6.516 eV
HOMO-1 A 2 -7.051 eV
HOMO-2 A 2 -7.131 eV
HOMO-3 A 2 -7.448 eV
HOMO-4 A 2 -7.664 eV
HOMO-5 A 2 -8.185 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -103098.56

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 22:01:02

Added 2026-09-15 08:46:23

Legacy ID None

System

Full Name 3-[7,18-Difluoro-17-(4-fluorobenzo[g]isoquinolin-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]-4-fluorobenzo[g]isoquinoline

Short Name CID138554593

Formula C44H18F4N2S4

Mass 778.9 u

Point Group C1

Orientation xz

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
2187 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM