how to merge in a single drawing a molecule plot along a molecular orbital

I have some functions that generate the following drawing
vheTQ how to merge in a single drawing a molecule plot along a molecular orbital

And I want to put also the molecule structure in the same drawing
Le9eI how to merge in a single drawing a molecule plot along a molecular orbital

Any idea how can I achieve that?

For the orbitals I used
Show[plus, minus] (plus and minus are using the command ContourPlot3D )
And for the structure
Import["agua.xyz"]

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