7,15-Dibromo-16,17-dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione (C36H18Br2O4) - #2283

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 -0.185 eV
LUMO+2 A 0 -0.642 eV
LUMO+1 A 0 -1.206 eV
LUMO ● A 0 -2.424 eV
HOMO ● A 2 -6.769 eV
HOMO-1 A 2 -8.150 eV
HOMO-2 A 2 -8.220 eV
HOMO-3 A 2 -8.345 eV
HOMO-4 A 2 -8.414 eV
HOMO-5 A 2 -8.659 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -185898.87

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 13:22:19

Added 2026-09-15 10:15:42

Legacy ID None

System

Full Name 7,15-Dibromo-16,17-dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione

Short Name Vat Green 2

PubChem CID 3033876

Formula C36H18Br2O4

Mass 674.3 u

Point Group C1

Orientation xy

Aliases 15,29-dibromo-30,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Brilliant Green ZH
C.I. Vat Green 2
Zelen kypova 2

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2283 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM