5,12-Dibromoperylo[10,9-cd:3,4-c'd']dipyran-1,3,8,10-tetrone (C24H6Br2O6) - #2132

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 -0.948 eV
LUMO+2 A 0 -1.490 eV
LUMO+1 A 0 -1.645 eV
LUMO ● B 0 -3.277 eV
HOMO ● A 2 -8.032 eV
HOMO-1 B 2 -9.350 eV
HOMO-2 A 2 -9.429 eV
HOMO-3 B 2 -9.853 eV
HOMO-4 B 2 -10.014 eV
HOMO-5 B 2 -10.220 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -177357.56

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:25:38

Added 2026-09-15 07:53:34

Legacy ID None

System

Full Name 5,12-Dibromoperylo[10,9-cd:3,4-c'd']dipyran-1,3,8,10-tetrone

Short Name CID11103604

PubChem CID 11103604

Formula C24H6Br2O6

Mass 550.1 u

Point Group C2

Orientation xy

Aliases 11,22-dibromo-7,18-dioxaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
11,22-dibromo-7,18-dioxaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
5,12-Dibromoanthra[2,1,9-def:6,5,10-d'e'f']-diisochromene-1,3,8,10-tetraone
5,12-Dibromoanthra[2,1,9-def:6,5,10-d'e'f']diisochromene-1,3,8,10-tetraone
Perylo[3,4-cd:9,10-c'd']dipyran-1,3,8,10-tetrone, 5,12-dibromo-

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
2132 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM