2,8-Diphenylanthra[2,1-d:6,5-d']bisthiazole-6,12-dione (C28H14N2O2S2) - #1908

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 -0.401 eV
LUMO+2 A 0 -0.602 eV
LUMO+1 A 0 -0.989 eV
LUMO ● A 0 -2.229 eV
HOMO ● A 2 -7.895 eV
HOMO-1 A 2 -7.956 eV
HOMO-2 A 2 -8.327 eV
HOMO-3 A 2 -8.589 eV
HOMO-4 A 2 -8.901 eV
HOMO-5 A 2 -8.916 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -57997.98

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 14:55:13

Added 2026-09-14 07:58:04

Legacy ID None

System

Full Name 2,8-Diphenylanthra[2,1-d:6,5-d']bisthiazole-6,12-dione

Short Name Vat Yellow 2

PubChem CID 31425

Formula C28H14N2O2S2

Mass 474.6 u

Point Group C1

Orientation xz

Aliases 2,8-Diphenylanthra(2,1-d:6,5-d')bisthiazole-6,12-dione
2,8-Diphenylanthra[2,1-d:6,5-d']bis[1,3]thiazole-6,12-dione
6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.0^{3,11}.0^{4,8}.0^{14,18}]icosa-1(13),3(11),4(8),6,9,14(18),16,19-octaene-2,12-dione
Anthra Yellow
Anthra(2,1-D:6,5-d')bisthiazole-6,12-dione, 2,8-diphenyl-
Anthra[2,1-d:6,5-d']bisthiazole-6,12-dione, 2,8-diphenyl-
Flavon GC
VatYellow2

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

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Atoms

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Intensity Scale
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Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1908 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM