WebGL molecular scene · same scientific backend

3D molecule + spherical-harmonic orbital surfaces

3Dmol owns the molecular scene. Orbitals and π fields are derived overlays. Hold the pointer on an atom for local data.

SMILES

Loading 3Dmol.js…

Molecular representation Orbital surface model Isovalue |ψ| (atomic units, the same for every orbital)

0.050 a.u.

Radial display scale

1.00×

charge-sensitive radial extent (display heuristic) Orbital opacity

0.54

π fields · Hückel π layer on this conformer π isovalue

—

π fields need a built molecule.

Mesh quality Visible layers Files in the molecule's own frame · open together in Mol*, VMD, PyMOL, Jmol

Formula—

Heavy atoms—

Local orbitals—

π connections—

ψⱼ(r) = cₛ Rₙ₀(r)Y₀⁰ + Rₙ₁(r)√(3/4π)(cₓx/r + cᵧy/r + c_z z/r)

Amber/teal = wavefunction phase. Red/blue = electron-rich/electron-poor field values. Hold on an atom to inspect its model data.

3Dmol.js loading…R · awaiting 3Dmol sceneorbital surface idledrag = rotate · wheel = zoom · ctrl+drag = translate

ψ > 0ψ < 0lone-pair directionmolecular R = 3Dmol scene · orbital surfaces and π fields are derived overlays