30,34-Dibromononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione (C34H14Br2O2) - #2268

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 B 0 -0.290 eV
LUMO+2 B 0 -0.781 eV
LUMO+1 A 0 -1.250 eV
LUMO ● B 0 -2.580 eV
HOMO ● A 2 -7.029 eV
HOMO-1 B 2 -8.322 eV
HOMO-2 A 2 -8.483 eV
HOMO-3 B 2 -8.493 eV
HOMO-4 A 2 -8.687 eV
HOMO-5 B 2 -8.965 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -179666.67

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 05:47:36

Added 2026-09-15 10:01:45

Legacy ID None

System

Full Name 30,34-Dibromononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione

Short Name CID165352287

Formula C34H14Br2O2

Mass 614.3 u

Point Group C2

Orientation yz

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
2268 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM