4,12,25,33-Tetrachlorotridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23(28),24,26,29(38),30(35),31,33,36,43,45,47-tetracosaene (C48H20Cl4) - #2270

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.145 eV
LUMO+2 A 0 -1.243 eV
LUMO+1 B 0 -1.318 eV
LUMO ● B 0 -1.417 eV
HOMO ● A 2 -6.848 eV
HOMO-1 A 2 -6.970 eV
HOMO-2 B 2 -7.262 eV
HOMO-3 B 2 -8.340 eV
HOMO-4 B 2 -8.358 eV
HOMO-5 A 2 -8.564 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -100179.93

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 16:21:51

Added 2026-09-15 10:04:00

Legacy ID None

System

Full Name 4,12,25,33-Tetrachlorotridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23(28),24,26,29(38),30(35),31,33,36,43,45,47-tetracosaene

Short Name CID168328083

Formula C48H20Cl4

Mass 738.5 u

Point Group C2

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
2270 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM