2,15,24,36,37,38-Hexazanonacyclo[23.10.1.13,14.116,23.04,13.06,11.017,22.026,35.028,33]octatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene (C32H18N6) - #2259

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.488 eV
LUMO+2 A 0 -0.675 eV
LUMO+1 A 0 -1.423 eV
LUMO ● A 0 -1.812 eV
HOMO ● A 2 -5.756 eV
HOMO-1 A 2 -7.736 eV
HOMO-2 A 2 -7.945 eV
HOMO-3 A 2 -8.137 eV
HOMO-4 A 2 -8.359 eV
HOMO-5 A 2 -8.464 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -42401.09

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:22:30

Added 2026-09-15 09:48:53

Legacy ID None

System

Full Name 2,15,24,36,37,38-Hexazanonacyclo[23.10.1.13,14.116,23.04,13.06,11.017,22.026,35.028,33]octatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene

Short Name CID160590535

Formula C32H18N6

Mass 486.5 u

Point Group C1

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
2259 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM