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Acetone in Water: Electrostatic Interactions<br />
• Electrosta4c proper4es <br />
**********************************************************************<br />
Electrostatic Properties Using The SCF Density<br />
**********************************************************************<br />
Atomic Center 1 is at 0.106628 -0.184661 0.134616<br />
Atomic Center 2 is at -0.306070 0.530098 1.027331<br />
...<br />
ESP Fit Center 11 is at -4.314199 -2.074932 -0.550336<br />
ESP Fit Center 12 is at -4.314199 -2.074932 -0.250336<br />
...<br />
ESP Fit Center 8258 is at 4.685801 1.525068 0.049664<br />
ESP Fit Center 8259 is at 4.685801 1.525068 0.349664<br />
8249 points will be used for fitting atomic charges<br />
Fitting point charges to electrostatic potential<br />
Charges from ESP fit, RMS= 0.00131 RRMS= 0.08248:<br />
Charge= 0.00000 Dipole= 0.9688 -1.6776 -2.0969 Tot= 2.8548<br />
1<br />
1 C 0.636884<br />
2 O -0.497075<br />
3 C -0.339357<br />
4 C -0.348283<br />
5 H 0.088163<br />
6 H 0.094388<br />
7 H 0.088026<br />
8 H 0.089879<br />
9 H 0.089824<br />
10 H 0.097552<br />
-----------------------------------------------------------------<br />
Electrostatic Properties (Atomic Units)<br />
-----------------------------------------------------------------<br />
Center Electric -------- Electric Field --------<br />
Potential X Y Z<br />
-----------------------------------------------------------------<br />
1 Atom -14.652194<br />
2 Atom -22.332217<br />
...<br />
11 Fit 0.002741<br />
12 Fit 0.002487<br />
...<br />
8258 Fit 0.003555<br />
8259 Fit 0.003179
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