6,42,48-Triazatridecacyclo[25.18.2.139,42.02,22.05,21.07,20.08,17.010,15.024,46.028,41.031,40.033,38.043,47]octatetraconta-1(45),2(22),3,5(21),7(20),8(17),10,12,14,18,24(46),25,27(47),28(41),29,31(40),33,35,37,39(48),43-henicosaene-9,16,23,32-tetrone (C45H19N3O4) - #2320

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 -0.586 eV
LUMO+2 A 0 -1.257 eV
LUMO+1 A 0 -1.925 eV
LUMO ● A 0 -2.435 eV
HOMO ● A 2 -6.740 eV
HOMO-1 A 2 -7.601 eV
HOMO-2 A 2 -7.955 eV
HOMO-3 A 2 -8.527 eV
HOMO-4 A 2 -8.762 eV
HOMO-5 A 2 -8.871 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -59618.38

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 14:10:04

Added 2026-09-15 10:49:43

Legacy ID None

System

Full Name 6,42,48-Triazatridecacyclo[25.18.2.139,42.02,22.05,21.07,20.08,17.010,15.024,46.028,41.031,40.033,38.043,47]octatetraconta-1(45),2(22),3,5(21),7(20),8(17),10,12,14,18,24(46),25,27(47),28(41),29,31(40),33,35,37,39(48),43-henicosaene-9,16,23,32-tetrone

Short Name CID75287

Formula C45H19N3O4

Mass 665.7 u

Point Group C1

Orientation xz

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
2320 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM