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a-jiao

新虫 (初入文坛)

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虫号: 1872831
注册: 2012-06-29
性别: MM
专业: 化学计量学与化学信息学

[交流] MULTIwfn求bond critical point处的电子密度值已有1人参与

MULTIwfn求bond critical point处的拓扑分析得到的结果如下：不知道分析的对不对？请大虾帮我分析分析，这里面的电子密度单位是什么？和别的文献中的值不一样。不知道我错在哪里了？万分感谢
================ CP    1,    Type (3,-1) ================
Position (Bohr): 0.18684658796743 -0.29992103379564 0.90985944590272
Density of all electrons:  0.1414294114E+00
Density of Alpha electrons:  0.7071470568E-01
Density of Beta electrons:  0.7071470568E-01
Spin density of electrons:  0.0000000000E+00
Lagrangian kinetic energy G(r):  0.1441803461E+00
Hamiltonian kinetic energy K(r):  0.1285321594E+00
Potential energy density V(r): -0.2727125055E+00
Energy density E(r) or H(r): -0.1285321594E+00
Laplacian of electron density:  0.6259274700E-01
Electron localization function (ELF):  0.3688571753E+00
Localized orbital locator (LOL):  0.4332773488E+00
Local information entropy:  0.6022827544E-01
Reduced density gradient (RDG):  0.1000000000E+03
Reduced density gradient with promolecular approximation:  0.1000000000E+03
Sign(lambda2)*rho: -0.1414294114E+00
Sign(lambda2)*rho with promolecular approximation: -0.1671074003E+00
Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1964524287E-02
Source function, ref.: 0.00000 0.00000 0.00000 : -0.5103100615E-02
Wavefunction value for orbital       1 :  0.6673590094E-01
Average local ionization energy:  0.7073602324E+00
User defined real space function:  0.1000000000E+01
ESP from nuclear charges:  0.6914894681E+01
ESP from electrons: -0.5957534267E+01
Total ESP:  0.9573604141E+00 a.u. ( 0.2605110E+02 J/C, 0.6007054E+03 kcal/mol)

Note: Below information are for electron density

Components of gradient in x/y/z are:
-0.1852684672E-14  0.2935152121E-14 -0.8833211940E-14
Norm of gradient is:  0.9490689735E-14

Components of Laplacian in x/y/z are:
-0.2183260313E+00 -0.1718169427E+00  0.4527357210E+00
Total:  0.6259274700E-01

Hessian matrix:
-0.2183260313E+00 -0.4746506606E-01  0.1439765994E+00
-0.4746506606E-01 -0.1718169427E+00 -0.2309358883E+00
  0.1439765994E+00 -0.2309358883E+00  0.4527357210E+00
Eigenvalues of Hessian: -0.2479084708E+00 -0.2479366888E+00  0.5584379066E+00
Eigenvectors(columns) of Hessian:
  0.8967451535E+00  0.3989430382E+00  0.1915530787E+00
-0.3312564113E+00  0.8921185625E+00 -0.3072355130E+00
-0.2934575263E+00  0.2120587718E+00  0.9321554364E+00
Determinant of Hessian:  0.3432472400D-01
Ellipticity of electron density: 0.000114
eta index: 0.443983

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