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标题: 求助定量分子表面分析中各功能的含义和参考文献，例如Internal charge separation [打印本页]

作者
Author: LincolnStoner 时间: 2025-12-17 21:12
标题: 求助定量分子表面分析中各功能的含义和参考文献，例如Internal charge separation
求助：在进行定量分子表面分析后得到了一系列数据（如下），想其中几个量的物理含义、来源、计算方法等内容进行进一步了解，例如Overall variance；Internal charge separation等，求解答。

Volume: 962.83922 Bohr^3  ( 142.67808 Angstrom^3)
Estimated density according to mass and volume (M/V): 2.0964 g/cm^3
Minimal value: -109.20877 kcal/mol Maximal value: -73.11801 kcal/mol
Overall surface area:       540.58773 Bohr^2  ( 151.38000 Angstrom^2)
Positive surface area:       0.00000 Bohr^2  ( 0.00000 Angstrom^2)
Negative surface area:       540.58773 Bohr^2  ( 151.38000 Angstrom^2)
Overall average value: -0.15254710 a.u. ( -95.72483 kcal/mol)
Positive average value:       NaN a.u. (       NaN kcal/mol)
Negative average value:  -0.15254710 a.u. ( -95.72483 kcal/mol)
Overall variance (sigma^2_tot):  0.00009799 a.u.^2 ( 38.58680 (kcal/mol)^2)
Positive variance:       0.00000000 a.u.^2 (    0.00000 (kcal/mol)^2)
Negative variance:       0.00009799 a.u.^2 (    38.58680 (kcal/mol)^2)
Balance of charges (nu): 0.00000000
Product of sigma^2_tot and nu: 0.00000000 a.u.^2 ( 0.00000 (kcal/mol)^2)
Internal charge separation (Pi): 0.00772842 a.u. (    4.84966 kcal/mol)
Molecular polarity index (MPI): 4.15101767 eV (    95.72483 kcal/mol)
Nonpolar surface area (|ESP| <= 10 kcal/mol):    0.00 Angstrom^2  (  0.00 %)
Polar surface area (|ESP| > 10 kcal/mol):       151.38 Angstrom^2  (100.00 %)

作者
Author: sobereva 时间: 2025-12-18 05:07
Multiwfn手册3.15.1节介绍得极为清楚，这个功能对应的我发表的算法原文J. Mol. Graph. Model., 38, 314-323 (2012)里也都有说明

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