Pentadecacyclo[28.16.0.02,11.03,44.04,9.05,42.08,17.010,15.012,29.013,26.014,23.016,21.033,46.036,45.038,43]hexatetraconta-1(30),2,4,6,8,10,12(29),13(26),14(23),15,17,19,21,24,27,31,33(46),34,36(45),37,39,41,43-tricosaene (C46H18) - #2148

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 A2 0 -0.201 eV
LUMO+2 B1 0 -0.307 eV
LUMO+1 A2 0 -0.456 eV
LUMO ● B1 0 -1.956 eV
HOMO ● A2 2 -5.651 eV
HOMO-1 B1 2 -7.171 eV
HOMO-2 A2 2 -7.399 eV
HOMO-3 B1 2 -7.442 eV
HOMO-4 A2 2 -7.769 eV
HOMO-5 B1 2 -8.380 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -47982.99

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 00:37:35

Added 2026-09-15 08:09:28

Legacy ID None

System

Full Name Pentadecacyclo[28.16.0.02,11.03,44.04,9.05,42.08,17.010,15.012,29.013,26.014,23.016,21.033,46.036,45.038,43]hexatetraconta-1(30),2,4,6,8,10,12(29),13(26),14(23),15,17,19,21,24,27,31,33(46),34,36(45),37,39,41,43-tricosaene

Short Name CID135082314

Formula C46H18

Mass 570.6 u

Point Group C2v

Orientation yz

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
2148 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM