15,33-Dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene (C32H16Cl2N8) - #2308

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 Au 0 -0.145 eV
LUMO+2 Au 0 -0.364 eV
LUMO+1 Bg 0 -2.412 eV
LUMO ● Bg 0 -2.511 eV
HOMO ● Au 2 -6.148 eV
HOMO-1 Bg 2 -8.264 eV
HOMO-2 Au 2 -8.282 eV
HOMO-3 Au 2 -8.517 eV
HOMO-4 Bg 2 -8.865 eV
HOMO-5 Bg 2 -8.969 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -70397.22

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:01:06

Added 2026-09-15 10:36:12

Legacy ID None

System

Full Name 15,33-Dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene

Short Name CID58764877

Formula C32H16Cl2N8

Mass 583.4 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
2308 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM