3,4-Diazatridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1,3,5,7,9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,41,43,45,47-tetracosaene (C46H22N2) - #2361

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 -0.085 eV
LUMO+2 A 0 -1.006 eV
LUMO+1 A 0 -1.180 eV
LUMO ● A 0 -1.380 eV
HOMO ● A 2 -6.728 eV
HOMO-1 A 2 -6.811 eV
HOMO-2 A 2 -7.184 eV
HOMO-3 A 2 -7.933 eV
HOMO-4 A 2 -8.248 eV
HOMO-5 A 2 -8.383 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -51023.74

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 07:10:25

Added 2026-09-15 11:30:02

Legacy ID None

System

Full Name 3,4-Diazatridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1,3,5,7,9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,41,43,45,47-tetracosaene

Short Name diazahexabenzocoronene

Formula C46H22N2

Mass 602.7 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
2361 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM