2,15,28,40,41,42-Hexazadecacyclo[27.10.1.13,14.116,27.04,13.05,10.017,26.018,23.030,39.033,38]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) - #2277

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 A 0 -0.031 eV
LUMO+2 A 0 -0.208 eV
LUMO+1 A 0 -1.849 eV
LUMO ● A 0 -2.053 eV
HOMO ● A 2 -6.079 eV
HOMO-1 A 2 -7.398 eV
HOMO-2 A 2 -7.622 eV
HOMO-3 A 2 -7.827 eV
HOMO-4 A 2 -8.297 eV
HOMO-5 A 2 -8.327 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -46581.32

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 21:45:19

Added 2026-09-15 10:10:41

Legacy ID None

System

Full Name 2,15,28,40,41,42-Hexazadecacyclo[27.10.1.13,14.116,27.04,13.05,10.017,26.018,23.030,39.033,38]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 CID177559311

Formula C36H20N6

Mass 536.6 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
2277 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM