6,15-Dimethoxybenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione (C36H20O4) - #2321

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 Ag 0 -0.162 eV
LUMO+2 Au 0 -0.525 eV
LUMO+1 Au 0 -0.986 eV
LUMO ● Ag 0 -2.337 eV
HOMO ● Au 2 -6.683 eV
HOMO-1 Ag 2 -8.015 eV
HOMO-2 Ag 2 -8.507 eV
HOMO-3 Au 2 -8.564 eV
HOMO-4 Ag 2 -8.771 eV
HOMO-5 Au 2 -8.794 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45832.59

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 19:14:46

Added 2026-09-15 10:50:57

Legacy ID None

System

Full Name 6,15-Dimethoxybenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione

Short Name Vat Blue 26

PubChem CID 78162

Formula C36H20O4

Mass 516.6 u

Point Group Ci

Orientation xy

Aliases 18,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione
Benzo(rst)phenanthro(10,1,2-cde)pentaphene-9,18-dione, 6,15-dimethoxy-
Benzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione, 6,15-dimethoxy-
C.I. Vat Blue 26
INDANTHREN CYANINE B
Palanthrene Cyanine B

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
2321 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM