16-Chloro-2,15,17,30,42,43-hexaza-16-boraundecacyclo[29.10.1.114,18.03,15.04,13.06,11.017,29.019,28.021,26.032,41.034,39]tritetraconta-1(41),3,5,7,9,11,13,18,20,22,24,26,28,31,33,35,37,39-octadecaene (C36H22BClN6) - #2315

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A' 0 0.358 eV
LUMO+2 A" 0 -0.778 eV
LUMO+1 A' 0 -0.786 eV
LUMO ● A' 0 -1.432 eV
HOMO ● A' 2 -5.298 eV
HOMO-1 A" 2 -5.833 eV
HOMO-2 A" 2 -6.325 eV
HOMO-3 A' 2 -7.724 eV
HOMO-4 A" 2 -7.936 eV
HOMO-5 A" 2 -8.075 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -59814.37

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 06:49:49

Added 2026-09-15 10:45:17

Legacy ID None

System

Full Name 16-Chloro-2,15,17,30,42,43-hexaza-16-boraundecacyclo[29.10.1.114,18.03,15.04,13.06,11.017,29.019,28.021,26.032,41.034,39]tritetraconta-1(41),3,5,7,9,11,13,18,20,22,24,26,28,31,33,35,37,39-octadecaene

Short Name CID71309998

Formula C36H22BClN6

Mass 584.9 u

Point Group Cs

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
2315 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM