2,15,28,40,41,42-Hexazadecacyclo[27.10.1.13,14.116,27.04,13.05,10.017,26.018,23.030,39.031,36]dotetraconta-1(40),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30(39),31,33,35,37-icosaene (C36H20N6) - #2116

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 -0.009 eV
LUMO+2 A 0 -0.227 eV
LUMO+1 A 0 -1.846 eV
LUMO ● A 0 -2.042 eV
HOMO ● A 2 -6.080 eV
HOMO-1 A 2 -7.385 eV
HOMO-2 A 2 -7.612 eV
HOMO-3 A 2 -7.821 eV
HOMO-4 A 2 -8.239 eV
HOMO-5 A 2 -8.432 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -46581.34

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 21:52:50

Added 2026-09-15 07:38:55

Legacy ID None

System

Full Name 2,15,28,40,41,42-Hexazadecacyclo[27.10.1.13,14.116,27.04,13.05,10.017,26.018,23.030,39.031,36]dotetraconta-1(40),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30(39),31,33,35,37-icosaene

Short Name CID101513339

Formula C36H20N6

Mass 536.6 u

Point Group C1

Orientation yx

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
2116 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM