9,24-Dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),7,9,13,15,17(31),18,20(32),21(26),22,24,28,33-hexadecaene-12,27-dione (C34H14Cl2O2) - #2129

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Bg 0 -0.477 eV
LUMO+2 Au 0 -0.735 eV
LUMO+1 Au 0 -1.245 eV
LUMO ● Bg 0 -2.670 eV
HOMO ● Au 2 -6.944 eV
HOMO-1 Bg 2 -8.037 eV
HOMO-2 Au 2 -8.744 eV
HOMO-3 Bg 2 -8.901 eV
HOMO-4 Au 2 -9.049 eV
HOMO-5 Ag 2 -9.056 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -64614.62

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 19:15:17

Added 2026-09-15 07:51:04

Legacy ID None

System

Full Name 9,24-Dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),7,9,13,15,17(31),18,20(32),21(26),22,24,28,33-hexadecaene-12,27-dione

Short Name CID103233

Formula C34H14Cl2O2

Mass 525.4 u

Point Group C2h

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
2129 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM