4,12-Dichloroundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene (C40H18Cl2) - #2119

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 A 0 -0.043 eV
LUMO+2 B 0 -0.696 eV
LUMO+1 A 0 -0.927 eV
LUMO ● B 0 -1.280 eV
HOMO ● B 2 -6.623 eV
HOMO-1 A 2 -7.170 eV
HOMO-2 B 2 -7.536 eV
HOMO-3 B 2 -8.279 eV
HOMO-4 A 2 -8.387 eV
HOMO-5 A 2 -8.703 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -66806.53

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 01:24:42

Added 2026-09-15 07:41:44

Legacy ID None

System

Full Name 4,12-Dichloroundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene

Short Name CID102131288

Formula C40H18Cl2

Mass 569.5 u

Point Group C2

Orientation zx

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
2119 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM