6-N,25-N-dimethyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene-6,25-diamine (C44H24N2) - #2200

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 0.428 eV
LUMO+2 A 0 -0.588 eV
LUMO+1 A 0 -0.599 eV
LUMO ● A 0 -0.721 eV
HOMO ● A 2 -6.046 eV
HOMO-1 A 2 -6.472 eV
HOMO-2 A 2 -7.008 eV
HOMO-3 A 2 -7.184 eV
HOMO-4 A 2 -7.418 eV
HOMO-5 A 2 -8.141 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -48986.34

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:56:30

Added 2026-09-15 08:57:03

Legacy ID None

System

Full Name 6-N,25-N-dimethyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene-6,25-diamine

Short Name CID139258114

Formula C44H24N2

Mass 580.7 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
2200 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM