Dinaphtho[2,3-i:2',3'-i']benzo[1,2-a:4,5-a']dicarbazole-5,7,12,17,19,24(6H,18H)-hexone (C42H18N2O6) - #2319

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 -0.717 eV
LUMO+2 A 0 -1.801 eV
LUMO+1 A 0 -2.089 eV
LUMO ● A 0 -2.362 eV
HOMO ● A 2 -7.738 eV
HOMO-1 A 2 -7.796 eV
HOMO-2 A 2 -8.093 eV
HOMO-3 A 2 -8.274 eV
HOMO-4 A 2 -9.061 eV
HOMO-5 A 2 -9.065 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -59097.67

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 09:59:22

Added 2026-09-15 10:48:30

Legacy ID None

System

Full Name Dinaphtho[2,3-i:2',3'-i']benzo[1,2-a:4,5-a']dicarbazole-5,7,12,17,19,24(6H,18H)-hexone

Short Name Vat Orange 11

PubChem CID 75113

Formula C42H18N2O6

Mass 646.6 u

Point Group C1

Orientation xz

Aliases 5,27-diazaundecacyclo[23.19.0.0^{3,23}.0^{4,20}.0^{6,19}.0^{7,16}.0^{9,14}.0^{26,42}.0^{28,41}.0^{29,38}.0^{31,36}]tetratetraconta-1(25),3(23),4(20),6(19),7(16),9,11,13,17,21,26(42),28(41),29(38),31,33,35,39,43-octadecaene-2,8,15,24,30,37-hexone
6,18-Dihydrodinaphtho(2,3-i:2',3'-i')benzo(1,2-a:4,5-a')dicarbazole-5,7,12,17,19,24-hexone
6,18-Dihydrodinaphtho[2,3-i:2',3'-i']benzo[1,2-a:4,5-a']dicarbazole-5,7,12,17,19,24-hexone
C.I.Vat Orange 11
CI Vat orange 11
Dinaphtho(2,3-i:2',3'-i')benzo(1,2-a:4,5-a')dicarbazole-5,7,12,17,19,24(6H,18H)-hexone

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
2319 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM