2,7-Di-1,3-thiazol-2-ylbenzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone (C20H8N4O4S2) - #1879

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 0.002 eV
LUMO+2 B2 0 -0.496 eV
LUMO+1 A1 0 -0.911 eV
LUMO ● B1 0 -2.692 eV
HOMO ● A2 2 -8.745 eV
HOMO-1 B1 2 -8.773 eV
HOMO-2 A2 2 -8.788 eV
HOMO-3 A1 2 -9.485 eV
HOMO-4 A2 2 -9.749 eV
HOMO-5 A1 2 -9.762 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -56680.18

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 10:44:58

Added 2026-09-14 07:42:47

Legacy ID None

System

Full Name 2,7-Di-1,3-thiazol-2-ylbenzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone

Short Name CID1549160

PubChem CID 1549160

Formula C20H8N4O4S2

Mass 432.4 u

Point Group C2v

Orientation yx

Aliases 2,7-di(1,3-thiazol-2-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
6,13-bis(1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

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
1879 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM