Tridecacyclo[38.6.2.02,15.03,12.05,10.016,45.017,30.018,27.020,25.031,44.034,43.037,42.041,46]octatetraconta-1(46),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34(43),35,37(42),38,40,44,47-tetracosaene (C48H24) - #2360

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 -0.264 eV
LUMO+2 A 0 -0.703 eV
LUMO+1 A 0 -1.020 eV
LUMO ● A 0 -1.167 eV
HOMO ● A 2 -6.452 eV
HOMO-1 A 2 -6.550 eV
HOMO-2 A 2 -6.957 eV
HOMO-3 A 2 -7.387 eV
HOMO-4 A 2 -7.910 eV
HOMO-5 A 2 -8.138 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50151.99

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 08:37:04

Added 2026-09-15 11:28:55

Legacy ID None

System

Full Name Tridecacyclo[38.6.2.02,15.03,12.05,10.016,45.017,30.018,27.020,25.031,44.034,43.037,42.041,46]octatetraconta-1(46),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34(43),35,37(42),38,40,44,47-tetracosaene

Short Name dianthracoronene

Formula C48H24

Mass 600.7 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
2360 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM