WebGL molecular scene · same scientific backend

3D molecule + spherical-harmonic orbital surfaces

Every surface is computed in your browser from the server's orbital layer: local hybrids as R_nℓ(r)Y_ℓm(θ,φ) isosurfaces, and π fields (density, interference, orbitals, electric potential) from the same Hückel π layer that draws the pKa maps. Two engines draw them in the molecule's own coordinates: 3Dmol.js, and Mol* with its tools for proteins and volumes.

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

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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)

Rₙₛ and Rₙₚ are the free-atom Hartree–Fock valence orbitals, fitted by a few Slater terms: the same functions the orbital layer and the π maps use. Amber and teal are the two signs of ψ, not charge; red and blue always mean electron-rich and electron-poor (π fields, pKa maps, catalogue). White arrows mark lone-pair directions. The optional charge-sensitive extent is a bounded display heuristic, not a self-consistent response.

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