2,15,28,40,41,42-Hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(40),30,32,34,36,38-icosaene (C36H20N6) - #2122

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 -0.487 eV
LUMO+2 A 0 -0.676 eV
LUMO+1 A 0 -1.663 eV
LUMO ● A 0 -1.748 eV
HOMO ● A 2 -5.528 eV
HOMO-1 A 2 -7.592 eV
HOMO-2 A 2 -7.723 eV
HOMO-3 A 2 -7.997 eV
HOMO-4 A 2 -8.181 eV
HOMO-5 A 2 -8.291 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -46581.11

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:27:22

Added 2026-09-15 07:44:27

Legacy ID None

System

Full Name 2,15,28,40,41,42-Hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(40),30,32,34,36,38-icosaene

Short Name CID102240575

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
2122 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM