4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-11,22-dithia-7,18-diselenahexacyclo[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]isoquinoline (C36H16F2N2S2Se2) - #2229

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.771 eV
LUMO+2 B 0 -0.775 eV
LUMO+1 B 0 -1.483 eV
LUMO ● A 0 -1.490 eV
HOMO ● A 2 -6.435 eV
HOMO-1 B 2 -6.619 eV
HOMO-2 A 2 -6.688 eV
HOMO-3 A 2 -7.299 eV
HOMO-4 B 2 -7.427 eV
HOMO-5 A 2 -8.071 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -198360.12

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 17:32:50

Added 2026-09-15 09:22:42

Legacy ID None

System

Full Name 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-11,22-dithia-7,18-diselenahexacyclo[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]isoquinoline

Short Name CID141655037

Formula C36H16F2N2S2Se2

Mass 736.6 u

Point Group C2

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
2229 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM