6,13-Bis(6-fluoro-1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (C28H10F2N4O4S2) - #2250

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 A2 0 -0.291 eV
LUMO+2 B1 0 -0.619 eV
LUMO+1 A1 0 -1.043 eV
LUMO ● B2 0 -2.822 eV
HOMO ● A2 2 -8.352 eV
HOMO-1 B2 2 -8.353 eV
HOMO-2 A2 2 -8.530 eV
HOMO-3 B2 2 -8.536 eV
HOMO-4 A2 2 -8.900 eV
HOMO-5 A1 2 -9.609 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -70442.81

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 01:16:40

Added 2026-09-15 09:41:10

Legacy ID None

System

Full Name 6,13-Bis(6-fluoro-1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

Short Name CID146187043

Formula C28H10F2N4O4S2

Mass 568.5 u

Point Group C2v

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
2250 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM