14,15,30-Trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione (C34H13Cl3O2) - #2292

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 -0.452 eV
LUMO+2 A 0 -0.676 eV
LUMO+1 A 0 -1.331 eV
LUMO ● A 0 -2.623 eV
HOMO ● A 2 -7.044 eV
HOMO-1 A 2 -8.121 eV
HOMO-2 A 2 -8.508 eV
HOMO-3 A 2 -8.676 eV
HOMO-4 A 2 -8.734 eV
HOMO-5 A 2 -8.937 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -77120.82

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 01:00:31

Added 2026-09-15 10:22:43

Legacy ID None

System

Full Name 14,15,30-Trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione

Short Name CID56841883

Formula C34H13Cl3O2

Mass 559.8 u

Point Group C1

Orientation xy

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
2292 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM