3-[7,18-Difluoro-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]-4-fluoroisoquinoline (C36H14F4N2S4) - #2172

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 -0.497 eV
LUMO+2 A 0 -0.648 eV
LUMO+1 A 0 -0.831 eV
LUMO ● A 0 -1.300 eV
HOMO ● A 2 -6.606 eV
HOMO-1 A 2 -7.261 eV
HOMO-2 A 2 -7.315 eV
HOMO-3 A 2 -7.744 eV
HOMO-4 A 2 -8.123 eV
HOMO-5 A 2 -8.412 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -94738.70

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 13:00:03

Added 2026-09-15 08:31:39

Legacy ID None

System

Full Name 3-[7,18-Difluoro-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]-4-fluoroisoquinoline

Short Name CID138554441

Formula C36H14F4N2S4

Mass 678.8 u

Point Group C1

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
2172 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM