========================================= C O N C E P T U A L D F T ( F D L ) ========================================= Originally written by Laurens Groot (SCM) for condensed Fukui functions Extended to other descriptors by L. Joubert & V. Tognetti - Univ.Rouen, France All results in a.u. (except dissociation energies in eV) All calculations are based on a finite difference linearization (FDL) approach Condensed (atomic) values are obtained using four different partitions of the electronic density: Hirshfeld, Mulliken, Voronoï and QTAIM General reviews on CDFT: ------------------------ H. Chermette, J. Comput. Chem. 20, 129 (1999) P. Geerlings, F. de Proft, W. Langenaecker, Chem. Rev. 103, 1793 (2003) All formulas used for ADF calculations can be found in this reference: G. Hoffmann, V. Tognetti and L. Joubert, J. Mol. Model. 24, 281 (2018) GLOBAL DESCRIPTORS ================== Electronic chemical potential mu+ = -0.095 Electronic chemical potential mu- = -0.234 Electronic chemical potential mu = -0.165 Electronegativity (chi=-mu) = 0.165 Hardness (eta) = 0.138 Softness (S) = 7.232 Electrophilicity index (w=omega) = 0.098 Dissociation energy (nucleofuge) = 0.068 (eV) Dissociation energy (electrofuge) = 9.026 (eV) Electrodonating power (w-) = 0.287 Electroaccepting power (w+) = 0.122 Net electrophilicity = 0.409 References for global descriptors: ---------------------------------- C. Morell, A. Grand, A. Toro-Labbe, J. Mol. Model. 19, 2893 (2013) R. G. Parr, L.v. Szenpály, S. Liu, J. Am. Chem. Soc. 121, 1922 (1999) P.W. Ayers, J.S.M. Anderson, J.I. Rodrigueza, Z. Jaweda, Phys. Chem. Chem. Phys. 7, 1918 (2005) J.L. Gazquez, A. Cedillo, A. Vela, J. Phys. Chem. A 111, 1966 (2007) P.K. Chattaraj, A. Chakraborty, S. Giri, J. Phys. Chem. A 113, 10068 (2009) F. Guegan, P. Mignon, V. Tognetti, L. Joubert, C. Morell, Phys. Chem. Chem. Phys. 16, 15558 (2014) ------------------------ Hirshfeld Partitioning ------------------------- MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE =========================================== Atom f+ f- f0 f(2) Zn(1) 0.025 0.029 0.027 -0.004 Br(2) 0.053 0.025 0.039 0.028 O(3) 0.035 0.064 0.050 -0.029 N(4) 0.057 0.006 0.032 0.051 N(5) 0.076 0.021 0.049 0.055 N(6) 0.023 0.083 0.053 -0.060 N(7) 0.002 0.000 0.001 0.002 N(8) 0.003 0.007 0.005 -0.004 N(9) 0.006 0.007 0.006 -0.001 N(10) 0.015 0.020 0.017 -0.005 N(11) 0.002 0.169 0.086 -0.167 N(12) 0.005 0.073 0.039 -0.068 N(13) 0.017 0.219 0.118 -0.202 C(14) 0.033 0.009 0.021 0.024 C(15) 0.086 0.023 0.054 0.063 H(16) 0.035 0.009 0.022 0.026 C(17) 0.073 0.012 0.043 0.061 H(18) 0.030 0.007 0.019 0.023 C(19) 0.055 0.023 0.039 0.032 H(20) 0.025 0.008 0.016 0.017 C(21) 0.077 0.009 0.043 0.068 C(22) 0.084 0.046 0.065 0.038 C(23) 0.023 0.012 0.017 0.011 H(24) 0.015 0.010 0.013 0.005 H(25) 0.020 0.011 0.015 0.009 H(26) 0.021 0.012 0.017 0.009 C(27) 0.043 0.030 0.037 0.013 C(28) 0.011 0.008 0.010 0.003 H(29) 0.011 0.008 0.010 0.003 H(30) 0.008 0.008 0.008 -0.000 C(31) 0.002 0.002 0.002 0.000 H(32) 0.004 0.003 0.004 0.001 H(33) 0.004 0.004 0.004 0.000 H(34) 0.001 0.001 0.001 0.000 C(35) 0.003 0.002 0.003 0.001 H(36) 0.002 0.002 0.002 -0.000 H(37) 0.003 0.003 0.003 -0.000 H(38) 0.002 0.002 0.002 -0.000 C(39) 0.002 0.003 0.003 -0.001 H(40) 0.001 0.003 0.002 -0.002 H(41) 0.003 0.003 0.003 0.000 H(42) 0.002 0.003 0.003 -0.001 -------------------------------------------------------------------------------- Total 0.998 0.999 0.998 -0.001 MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE ================================================= Atom S*f+ S*f- S*f0 s(2) Zn(1) 0.181 0.210 0.195 -0.209 Br(2) 0.383 0.181 0.282 1.464 O(3) 0.253 0.463 0.358 -1.517 N(4) 0.412 0.043 0.228 2.667 N(5) 0.550 0.152 0.351 2.877 N(6) 0.166 0.600 0.383 -3.138 N(7) 0.014 0.000 0.007 0.105 N(8) 0.022 0.051 0.036 -0.209 N(9) 0.043 0.051 0.047 -0.052 N(10) 0.108 0.145 0.127 -0.262 N(11) 0.014 1.222 0.618 -8.734 N(12) 0.036 0.528 0.282 -3.556 N(13) 0.123 1.584 0.853 -10.565 C(14) 0.239 0.065 0.152 1.255 C(15) 0.622 0.166 0.394 3.295 H(16) 0.253 0.065 0.159 1.360 C(17) 0.528 0.087 0.307 3.190 H(18) 0.217 0.051 0.134 1.203 C(19) 0.398 0.166 0.282 1.674 H(20) 0.181 0.058 0.119 0.889 C(21) 0.557 0.065 0.311 3.556 C(22) 0.607 0.333 0.470 1.987 C(23) 0.166 0.087 0.127 0.575 H(24) 0.108 0.072 0.090 0.262 H(25) 0.145 0.080 0.112 0.471 H(26) 0.152 0.087 0.119 0.471 C(27) 0.311 0.217 0.264 0.680 C(28) 0.080 0.058 0.069 0.157 H(29) 0.080 0.058 0.069 0.157 H(30) 0.058 0.058 0.058 -0.000 C(31) 0.014 0.014 0.014 0.000 H(32) 0.029 0.022 0.025 0.052 H(33) 0.029 0.029 0.029 0.000 H(34) 0.007 0.007 0.007 0.000 C(35) 0.022 0.014 0.018 0.052 H(36) 0.014 0.014 0.014 -0.000 H(37) 0.022 0.022 0.022 -0.000 H(38) 0.014 0.014 0.014 -0.000 C(39) 0.014 0.022 0.018 -0.052 H(40) 0.007 0.022 0.014 -0.105 H(41) 0.022 0.022 0.022 0.000 H(42) 0.014 0.022 0.018 -0.052 -------------------------------------------------------------------------------- Total 7.217 7.225 7.221 -0.052 Please note that s(2)=S^2*f(2) (approximation) COMPOSITE FUKUI FUNCTIONS ========================= Atom mu+*f+ mu-*f- w*f+ Zn(1) -0.002 -0.007 0.002 Br(2) -0.005 -0.006 0.005 O(3) -0.003 -0.015 0.003 N(4) -0.005 -0.001 0.006 N(5) -0.007 -0.005 0.007 N(6) -0.002 -0.019 0.002 N(7) -0.000 -0.000 0.000 N(8) -0.000 -0.002 0.000 N(9) -0.001 -0.002 0.001 N(10) -0.001 -0.005 0.001 N(11) -0.000 -0.040 0.000 N(12) -0.000 -0.017 0.000 N(13) -0.002 -0.051 0.002 C(14) -0.003 -0.002 0.003 C(15) -0.008 -0.005 0.008 H(16) -0.003 -0.002 0.003 C(17) -0.007 -0.003 0.007 H(18) -0.003 -0.002 0.003 C(19) -0.005 -0.005 0.005 H(20) -0.002 -0.002 0.002 C(21) -0.007 -0.002 0.008 C(22) -0.008 -0.011 0.008 C(23) -0.002 -0.003 0.002 H(24) -0.001 -0.002 0.001 H(25) -0.002 -0.003 0.002 H(26) -0.002 -0.003 0.002 C(27) -0.004 -0.007 0.004 C(28) -0.001 -0.002 0.001 H(29) -0.001 -0.002 0.001 H(30) -0.001 -0.002 0.001 C(31) -0.000 -0.000 0.000 H(32) -0.000 -0.001 0.000 H(33) -0.000 -0.001 0.000 H(34) -0.000 -0.000 0.000 C(35) -0.000 -0.000 0.000 H(36) -0.000 -0.000 0.000 H(37) -0.000 -0.001 0.000 H(38) -0.000 -0.000 0.000 C(39) -0.000 -0.001 0.000 H(40) -0.000 -0.001 0.000 H(41) -0.000 -0.001 0.000 H(42) -0.000 -0.001 0.000 -------------------------------------------------------------- Total -0.095 -0.234 0.098 COMPOSITE DUAL DESCRIPTORS ========================== Atom w*f(2) S*f(2) S^2*f(2) Zn(1) -0.000 -0.029 -0.209 Br(2) 0.003 0.202 1.464 O(3) -0.003 -0.210 -1.517 N(4) 0.005 0.369 2.667 N(5) 0.005 0.398 2.877 N(6) -0.006 -0.434 -3.138 N(7) 0.000 0.014 0.105 N(8) -0.000 -0.029 -0.209 N(9) -0.000 -0.007 -0.052 N(10) -0.000 -0.036 -0.262 N(11) -0.016 -1.208 -8.734 N(12) -0.007 -0.492 -3.556 N(13) -0.020 -1.461 -10.565 C(14) 0.002 0.174 1.255 C(15) 0.006 0.456 3.295 H(16) 0.003 0.188 1.360 C(17) 0.006 0.441 3.190 H(18) 0.002 0.166 1.203 C(19) 0.003 0.231 1.674 H(20) 0.002 0.123 0.889 C(21) 0.007 0.492 3.556 C(22) 0.004 0.275 1.987 C(23) 0.001 0.080 0.575 H(24) 0.000 0.036 0.262 H(25) 0.001 0.065 0.471 H(26) 0.001 0.065 0.471 C(27) 0.001 0.094 0.680 C(28) 0.000 0.022 0.157 H(29) 0.000 0.022 0.157 H(30) -0.000 -0.000 -0.000 C(31) 0.000 0.000 0.000 H(32) 0.000 0.007 0.052 H(33) 0.000 0.000 0.000 H(34) 0.000 0.000 0.000 C(35) 0.000 0.007 0.052 H(36) -0.000 -0.000 -0.000 H(37) -0.000 -0.000 -0.000 H(38) -0.000 -0.000 -0.000 C(39) -0.000 -0.007 -0.052 H(40) -0.000 -0.014 -0.105 H(41) 0.000 0.000 0.000 H(42) -0.000 -0.007 -0.052 -------------------------------------------------------------- Total -0.000 -0.007 -0.052 CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY ==================================================== Atom electro nucleo Zn(1) 0.027 -0.037 Br(2) 0.083 -0.010 O(3) 0.021 -0.097 N(4) 0.104 0.029 N(5) 0.129 0.014 N(6) -0.015 -0.141 N(7) 0.004 0.001 N(8) 0.001 -0.011 N(9) 0.006 -0.009 N(10) 0.014 -0.027 N(11) -0.116 -0.320 N(12) -0.042 -0.135 N(13) -0.123 -0.404 C(14) 0.056 0.006 C(15) 0.147 0.017 H(16) 0.060 0.008 C(17) 0.130 0.029 H(18) 0.052 0.008 C(19) 0.088 -0.005 H(20) 0.042 0.003 C(21) 0.140 0.037 C(22) 0.127 -0.028 C(23) 0.035 -0.006 H(24) 0.021 -0.008 H(25) 0.030 -0.007 H(26) 0.031 -0.008 C(27) 0.060 -0.027 C(28) 0.015 -0.007 H(29) 0.015 -0.007 H(30) 0.010 -0.010 C(31) 0.002 -0.002 H(32) 0.005 -0.003 H(33) 0.005 -0.005 H(34) 0.001 -0.001 C(35) 0.004 -0.002 H(36) 0.002 -0.002 H(37) 0.004 -0.004 H(38) 0.002 -0.002 C(39) 0.002 -0.004 H(40) -0.000 -0.005 H(41) 0.004 -0.004 H(42) 0.002 -0.004 -------------------------------------------- Total 1.187 -1.190 ------------------------ Mulliken Partitioning ------------------------- MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE =========================================== Atom f+ f- f0 f(2) Zn(1) 0.005 0.004 0.005 0.001 Br(2) 0.055 0.021 0.038 0.034 O(3) 0.040 0.070 0.055 -0.030 N(4) 0.046 -0.004 0.021 0.050 N(5) 0.071 0.009 0.040 0.062 N(6) 0.014 0.095 0.054 -0.081 N(7) -0.005 -0.002 -0.004 -0.003 N(8) 0.003 0.010 0.007 -0.007 N(9) 0.005 0.007 0.006 -0.002 N(10) 0.016 0.023 0.019 -0.007 N(11) 0.000 0.190 0.095 -0.190 N(12) 0.006 0.079 0.043 -0.073 N(13) 0.017 0.213 0.115 -0.196 C(14) 0.018 0.012 0.015 0.006 C(15) 0.117 0.028 0.073 0.089 H(16) 0.020 0.007 0.013 0.013 C(17) 0.084 0.011 0.048 0.073 H(18) 0.018 0.005 0.011 0.013 C(19) 0.066 0.031 0.049 0.035 H(20) 0.022 0.006 0.014 0.016 C(21) 0.093 0.009 0.051 0.084 C(22) 0.115 0.056 0.086 0.059 C(23) -0.003 0.002 -0.001 -0.005 H(24) 0.020 0.009 0.014 0.011 H(25) 0.024 0.014 0.019 0.010 H(26) 0.025 0.015 0.020 0.010 C(27) 0.043 0.032 0.037 0.011 C(28) 0.004 -0.004 0.000 0.008 H(29) 0.017 0.013 0.015 0.004 H(30) 0.015 0.016 0.015 -0.001 C(31) 0.000 0.000 0.000 0.000 H(32) 0.005 0.005 0.005 -0.000 H(33) 0.005 0.005 0.005 0.000 H(34) -0.002 -0.002 -0.002 -0.000 C(35) 0.001 0.000 0.001 0.001 H(36) 0.003 0.002 0.002 0.001 H(37) 0.003 0.003 0.003 -0.000 H(38) 0.002 0.002 0.002 0.000 C(39) 0.002 0.004 0.003 -0.002 H(40) 0.000 -0.002 -0.001 0.002 H(41) 0.004 0.005 0.004 -0.001 H(42) 0.004 0.004 0.004 0.000 -------------------------------------------------------------------------------- Total 0.998 1.003 1.000 -0.005 MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE ================================================= Atom S*f+ S*f- S*f0 s(2) Zn(1) 0.036 0.029 0.033 0.052 Br(2) 0.398 0.152 0.275 1.778 O(3) 0.289 0.506 0.398 -1.569 N(4) 0.333 -0.029 0.152 2.615 N(5) 0.513 0.065 0.289 3.243 N(6) 0.101 0.687 0.394 -4.236 N(7) -0.036 -0.014 -0.025 -0.157 N(8) 0.022 0.072 0.047 -0.366 N(9) 0.036 0.051 0.043 -0.105 N(10) 0.116 0.166 0.141 -0.366 N(11) 0.000 1.374 0.687 -9.937 N(12) 0.043 0.571 0.307 -3.818 N(13) 0.123 1.540 0.832 -10.251 C(14) 0.130 0.087 0.108 0.314 C(15) 0.846 0.202 0.524 4.655 H(16) 0.145 0.051 0.098 0.680 C(17) 0.607 0.080 0.344 3.818 H(18) 0.130 0.036 0.083 0.680 C(19) 0.477 0.224 0.351 1.831 H(20) 0.159 0.043 0.101 0.837 C(21) 0.673 0.065 0.369 4.393 C(22) 0.832 0.405 0.618 3.086 C(23) -0.022 0.014 -0.004 -0.262 H(24) 0.145 0.065 0.105 0.575 H(25) 0.174 0.101 0.137 0.523 H(26) 0.181 0.108 0.145 0.523 C(27) 0.311 0.231 0.271 0.575 C(28) 0.029 -0.029 0.000 0.418 H(29) 0.123 0.094 0.108 0.209 H(30) 0.108 0.116 0.112 -0.052 C(31) 0.000 0.000 0.000 0.000 H(32) 0.036 0.036 0.036 -0.000 H(33) 0.036 0.036 0.036 0.000 H(34) -0.014 -0.014 -0.014 -0.000 C(35) 0.007 0.000 0.004 0.052 H(36) 0.022 0.014 0.018 0.052 H(37) 0.022 0.022 0.022 -0.000 H(38) 0.014 0.014 0.014 0.000 C(39) 0.014 0.029 0.022 -0.105 H(40) 0.000 -0.014 -0.007 0.105 H(41) 0.029 0.036 0.033 -0.052 H(42) 0.029 0.029 0.029 0.000 -------------------------------------------------------------------------------- Total 7.217 7.254 7.236 -0.262 Please note that s(2)=S^2*f(2) (approximation) COMPOSITE FUKUI FUNCTIONS ========================= Atom mu+*f+ mu-*f- w*f+ Zn(1) -0.000 -0.001 0.000 Br(2) -0.005 -0.005 0.005 O(3) -0.004 -0.016 0.004 N(4) -0.004 0.001 0.005 N(5) -0.007 -0.002 0.007 N(6) -0.001 -0.022 0.001 N(7) 0.000 0.000 -0.000 N(8) -0.000 -0.002 0.000 N(9) -0.000 -0.002 0.000 N(10) -0.002 -0.005 0.002 N(11) -0.000 -0.044 0.000 N(12) -0.001 -0.018 0.001 N(13) -0.002 -0.050 0.002 C(14) -0.002 -0.003 0.002 C(15) -0.011 -0.007 0.011 H(16) -0.002 -0.002 0.002 C(17) -0.008 -0.003 0.008 H(18) -0.002 -0.001 0.002 C(19) -0.006 -0.007 0.006 H(20) -0.002 -0.001 0.002 C(21) -0.009 -0.002 0.009 C(22) -0.011 -0.013 0.011 C(23) 0.000 -0.000 -0.000 H(24) -0.002 -0.002 0.002 H(25) -0.002 -0.003 0.002 H(26) -0.002 -0.004 0.002 C(27) -0.004 -0.007 0.004 C(28) -0.000 0.001 0.000 H(29) -0.002 -0.003 0.002 H(30) -0.001 -0.004 0.001 C(31) -0.000 -0.000 0.000 H(32) -0.000 -0.001 0.000 H(33) -0.000 -0.001 0.000 H(34) 0.000 0.000 -0.000 C(35) -0.000 -0.000 0.000 H(36) -0.000 -0.000 0.000 H(37) -0.000 -0.001 0.000 H(38) -0.000 -0.000 0.000 C(39) -0.000 -0.001 0.000 H(40) -0.000 0.000 0.000 H(41) -0.000 -0.001 0.000 H(42) -0.000 -0.001 0.000 -------------------------------------------------------------- Total -0.095 -0.234 0.098 COMPOSITE DUAL DESCRIPTORS ========================== Atom w*f(2) S*f(2) S^2*f(2) Zn(1) 0.000 0.007 0.052 Br(2) 0.003 0.246 1.778 O(3) -0.003 -0.217 -1.569 N(4) 0.005 0.362 2.615 N(5) 0.006 0.448 3.243 N(6) -0.008 -0.586 -4.236 N(7) -0.000 -0.022 -0.157 N(8) -0.001 -0.051 -0.366 N(9) -0.000 -0.014 -0.105 N(10) -0.001 -0.051 -0.366 N(11) -0.019 -1.374 -9.937 N(12) -0.007 -0.528 -3.818 N(13) -0.019 -1.417 -10.251 C(14) 0.001 0.043 0.314 C(15) 0.009 0.644 4.655 H(16) 0.001 0.094 0.680 C(17) 0.007 0.528 3.818 H(18) 0.001 0.094 0.680 C(19) 0.003 0.253 1.831 H(20) 0.002 0.116 0.837 C(21) 0.008 0.607 4.393 C(22) 0.006 0.427 3.086 C(23) -0.000 -0.036 -0.262 H(24) 0.001 0.080 0.575 H(25) 0.001 0.072 0.523 H(26) 0.001 0.072 0.523 C(27) 0.001 0.080 0.575 C(28) 0.001 0.058 0.418 H(29) 0.000 0.029 0.209 H(30) -0.000 -0.007 -0.052 C(31) 0.000 0.000 0.000 H(32) -0.000 -0.000 -0.000 H(33) 0.000 0.000 0.000 H(34) -0.000 -0.000 -0.000 C(35) 0.000 0.007 0.052 H(36) 0.000 0.007 0.052 H(37) -0.000 -0.000 -0.000 H(38) 0.000 0.000 0.000 C(39) -0.000 -0.014 -0.105 H(40) 0.000 0.014 0.105 H(41) -0.000 -0.007 -0.052 H(42) 0.000 0.000 0.000 -------------------------------------------------------------- Total -0.000 -0.036 -0.262 CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY ==================================================== Atom electro nucleo Zn(1) 0.007 -0.004 Br(2) 0.090 -0.001 O(3) 0.026 -0.105 N(4) 0.090 0.040 N(5) 0.128 0.033 N(6) -0.041 -0.170 N(7) -0.008 0.000 N(8) -0.001 -0.017 N(9) 0.005 -0.010 N(10) 0.014 -0.032 N(11) -0.135 -0.361 N(12) -0.045 -0.146 N(13) -0.119 -0.392 C(14) 0.026 -0.010 C(15) 0.202 0.030 H(16) 0.033 0.001 C(17) 0.152 0.039 H(18) 0.031 0.003 C(19) 0.103 -0.012 H(20) 0.038 0.004 C(21) 0.170 0.049 C(22) 0.179 -0.025 C(23) -0.007 -0.006 H(24) 0.032 -0.003 H(25) 0.036 -0.010 H(26) 0.037 -0.011 C(27) 0.059 -0.030 C(28) 0.010 0.010 H(29) 0.023 -0.013 H(30) 0.017 -0.020 C(31) 0.000 0.000 H(32) 0.006 -0.006 H(33) 0.006 -0.006 H(34) -0.002 0.002 C(35) 0.002 0.001 H(36) 0.004 -0.002 H(37) 0.004 -0.004 H(38) 0.002 -0.002 C(39) 0.001 -0.006 H(40) 0.001 0.004 H(41) 0.004 -0.007 H(42) 0.005 -0.005 -------------------------------------------- Total 1.184 -1.198 ------------------------ Voronoï Partitioning ------------------------- MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE =========================================== Atom f+ f- f0 f(2) Zn(1) 0.012 0.012 0.012 0.000 Br(2) 0.050 0.021 0.035 0.029 O(3) 0.041 0.075 0.058 -0.034 N(4) 0.068 0.007 0.037 0.061 N(5) 0.091 0.018 0.054 0.073 N(6) 0.017 0.096 0.057 -0.079 N(7) 0.001 0.000 0.001 0.001 N(8) 0.002 0.006 0.004 -0.004 N(9) 0.004 0.005 0.004 -0.001 N(10) 0.016 0.022 0.019 -0.006 N(11) 0.000 0.195 0.098 -0.195 N(12) 0.004 0.045 0.024 -0.041 N(13) 0.019 0.239 0.129 -0.220 C(14) 0.021 0.008 0.014 0.013 C(15) 0.075 0.022 0.048 0.053 H(16) 0.056 0.015 0.036 0.041 C(17) 0.056 0.007 0.032 0.049 H(18) 0.047 0.008 0.028 0.039 C(19) 0.038 0.022 0.030 0.016 H(20) 0.036 0.012 0.024 0.024 C(21) 0.080 0.003 0.041 0.077 C(22) 0.086 0.051 0.069 0.035 C(23) -0.001 0.000 -0.001 -0.001 H(24) 0.021 0.012 0.017 0.009 H(25) 0.027 0.015 0.021 0.012 H(26) 0.028 0.016 0.022 0.012 C(27) 0.042 0.017 0.029 0.025 C(28) 0.002 0.000 0.001 0.002 H(29) 0.015 0.011 0.013 0.004 H(30) 0.012 0.012 0.012 0.000 C(31) -0.001 0.000 -0.001 -0.001 H(32) 0.004 0.005 0.005 -0.001 H(33) 0.005 0.005 0.005 0.000 H(34) 0.002 0.001 0.002 0.001 C(35) 0.000 0.001 0.001 -0.001 H(36) 0.003 0.002 0.003 0.001 H(37) 0.004 0.003 0.004 0.001 H(38) 0.003 0.002 0.003 0.001 C(39) 0.000 0.000 0.000 0.000 H(40) 0.003 0.003 0.003 0.000 H(41) 0.004 0.004 0.004 0.000 H(42) 0.003 0.004 0.004 -0.001 -------------------------------------------------------------------------------- Total 0.996 1.002 0.999 -0.006 MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE ================================================= Atom S*f+ S*f- S*f0 s(2) Zn(1) 0.087 0.087 0.087 0.000 Br(2) 0.362 0.152 0.257 1.517 O(3) 0.297 0.542 0.419 -1.778 N(4) 0.492 0.051 0.271 3.190 N(5) 0.658 0.130 0.394 3.818 N(6) 0.123 0.694 0.409 -4.132 N(7) 0.007 0.000 0.004 0.052 N(8) 0.014 0.043 0.029 -0.209 N(9) 0.029 0.036 0.033 -0.052 N(10) 0.116 0.159 0.137 -0.314 N(11) 0.000 1.410 0.705 -10.199 N(12) 0.029 0.325 0.177 -2.144 N(13) 0.137 1.728 0.933 -11.506 C(14) 0.152 0.058 0.105 0.680 C(15) 0.542 0.159 0.351 2.772 H(16) 0.405 0.108 0.257 2.144 C(17) 0.405 0.051 0.228 2.563 H(18) 0.340 0.058 0.199 2.040 C(19) 0.275 0.159 0.217 0.837 H(20) 0.260 0.087 0.174 1.255 C(21) 0.579 0.022 0.300 4.027 C(22) 0.622 0.369 0.495 1.831 C(23) -0.007 0.000 -0.004 -0.052 H(24) 0.152 0.087 0.119 0.471 H(25) 0.195 0.108 0.152 0.628 H(26) 0.202 0.116 0.159 0.628 C(27) 0.304 0.123 0.213 1.308 C(28) 0.014 0.000 0.007 0.105 H(29) 0.108 0.080 0.094 0.209 H(30) 0.087 0.087 0.087 0.000 C(31) -0.007 0.000 -0.004 -0.052 H(32) 0.029 0.036 0.033 -0.052 H(33) 0.036 0.036 0.036 0.000 H(34) 0.014 0.007 0.011 0.052 C(35) 0.000 0.007 0.004 -0.052 H(36) 0.022 0.014 0.018 0.052 H(37) 0.029 0.022 0.025 0.052 H(38) 0.022 0.014 0.018 0.052 C(39) 0.000 0.000 0.000 0.000 H(40) 0.022 0.022 0.022 0.000 H(41) 0.029 0.029 0.029 0.000 H(42) 0.022 0.029 0.025 -0.052 -------------------------------------------------------------------------------- Total 7.203 7.246 7.225 -0.314 Please note that s(2)=S^2*f(2) (approximation) COMPOSITE FUKUI FUNCTIONS ========================= Atom mu+*f+ mu-*f- w*f+ Zn(1) -0.001 -0.003 0.001 Br(2) -0.005 -0.005 0.005 O(3) -0.004 -0.018 0.004 N(4) -0.006 -0.002 0.007 N(5) -0.009 -0.004 0.009 N(6) -0.002 -0.022 0.002 N(7) -0.000 -0.000 0.000 N(8) -0.000 -0.001 0.000 N(9) -0.000 -0.001 0.000 N(10) -0.002 -0.005 0.002 N(11) -0.000 -0.046 0.000 N(12) -0.000 -0.011 0.000 N(13) -0.002 -0.056 0.002 C(14) -0.002 -0.002 0.002 C(15) -0.007 -0.005 0.007 H(16) -0.005 -0.004 0.005 C(17) -0.005 -0.002 0.005 H(18) -0.004 -0.002 0.005 C(19) -0.004 -0.005 0.004 H(20) -0.003 -0.003 0.004 C(21) -0.008 -0.001 0.008 C(22) -0.008 -0.012 0.008 C(23) 0.000 -0.000 -0.000 H(24) -0.002 -0.003 0.002 H(25) -0.003 -0.004 0.003 H(26) -0.003 -0.004 0.003 C(27) -0.004 -0.004 0.004 C(28) -0.000 -0.000 0.000 H(29) -0.001 -0.003 0.001 H(30) -0.001 -0.003 0.001 C(31) 0.000 -0.000 -0.000 H(32) -0.000 -0.001 0.000 H(33) -0.000 -0.001 0.000 H(34) -0.000 -0.000 0.000 C(35) -0.000 -0.000 0.000 H(36) -0.000 -0.000 0.000 H(37) -0.000 -0.001 0.000 H(38) -0.000 -0.000 0.000 C(39) -0.000 -0.000 0.000 H(40) -0.000 -0.001 0.000 H(41) -0.000 -0.001 0.000 H(42) -0.000 -0.001 0.000 -------------------------------------------------------------- Total -0.095 -0.234 0.098 COMPOSITE DUAL DESCRIPTORS ========================== Atom w*f(2) S*f(2) S^2*f(2) Zn(1) 0.000 0.000 0.000 Br(2) 0.003 0.210 1.517 O(3) -0.003 -0.246 -1.778 N(4) 0.006 0.441 3.190 N(5) 0.007 0.528 3.818 N(6) -0.008 -0.571 -4.132 N(7) 0.000 0.007 0.052 N(8) -0.000 -0.029 -0.209 N(9) -0.000 -0.007 -0.052 N(10) -0.001 -0.043 -0.314 N(11) -0.019 -1.410 -10.199 N(12) -0.004 -0.297 -2.144 N(13) -0.022 -1.591 -11.506 C(14) 0.001 0.094 0.680 C(15) 0.005 0.383 2.772 H(16) 0.004 0.297 2.144 C(17) 0.005 0.354 2.563 H(18) 0.004 0.282 2.040 C(19) 0.002 0.116 0.837 H(20) 0.002 0.174 1.255 C(21) 0.008 0.557 4.027 C(22) 0.003 0.253 1.831 C(23) -0.000 -0.007 -0.052 H(24) 0.001 0.065 0.471 H(25) 0.001 0.087 0.628 H(26) 0.001 0.087 0.628 C(27) 0.002 0.181 1.308 C(28) 0.000 0.014 0.105 H(29) 0.000 0.029 0.209 H(30) 0.000 0.000 0.000 C(31) -0.000 -0.007 -0.052 H(32) -0.000 -0.007 -0.052 H(33) 0.000 0.000 0.000 H(34) 0.000 0.007 0.052 C(35) -0.000 -0.007 -0.052 H(36) 0.000 0.007 0.052 H(37) 0.000 0.007 0.052 H(38) 0.000 0.007 0.052 C(39) 0.000 0.000 0.000 H(40) 0.000 0.000 0.000 H(41) 0.000 0.000 0.000 H(42) -0.000 -0.007 -0.052 -------------------------------------------------------------- Total -0.001 -0.043 -0.314 CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY ==================================================== Atom electro nucleo Zn(1) 0.014 -0.014 Br(2) 0.080 -0.004 O(3) 0.025 -0.113 N(4) 0.124 0.035 N(5) 0.160 0.030 N(6) -0.036 -0.170 N(7) 0.002 0.001 N(8) -0.000 -0.010 N(9) 0.004 -0.007 N(10) 0.015 -0.030 N(11) -0.138 -0.370 N(12) -0.024 -0.083 N(13) -0.133 -0.440 C(14) 0.034 -0.000 C(15) 0.127 0.011 H(16) 0.096 0.011 C(17) 0.101 0.026 H(18) 0.084 0.018 C(19) 0.057 -0.015 H(20) 0.060 0.003 C(21) 0.150 0.051 C(22) 0.127 -0.036 C(23) -0.002 -0.001 H(24) 0.031 -0.008 H(25) 0.041 -0.009 H(26) 0.042 -0.011 C(27) 0.068 -0.003 C(28) 0.004 0.001 H(29) 0.021 -0.010 H(30) 0.014 -0.014 C(31) -0.002 -0.001 H(32) 0.004 -0.007 H(33) 0.006 -0.006 H(34) 0.003 -0.000 C(35) -0.001 -0.002 H(36) 0.004 -0.002 H(37) 0.005 -0.003 H(38) 0.004 -0.002 C(39) 0.000 0.000 H(40) 0.004 -0.004 H(41) 0.005 -0.005 H(42) 0.003 -0.005 -------------------------------------------- Total 1.181 -1.197 ------------------------ QTAIM Partitioning ------------------------- MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE =========================================== Atom f+ f- f0 f(2) Zn(1) 0.005 0.008 0.006 -0.003 Br(2) 0.078 0.025 0.051 0.053 O(3) 0.035 0.088 0.061 -0.053 N(4) 0.057 0.006 0.031 0.051 N(5) 0.080 0.018 0.049 0.062 N(6) 0.031 0.111 0.071 -0.080 N(7) -0.002 0.001 -0.001 -0.003 N(8) -0.001 0.006 0.002 -0.007 N(9) -0.001 -0.001 -0.001 -0.000 N(10) 0.021 0.029 0.025 -0.008 N(11) -0.003 0.188 0.092 -0.191 N(12) 0.004 0.057 0.030 -0.053 N(13) 0.019 0.245 0.132 -0.226 C(14) 0.031 0.002 0.016 0.029 C(15) 0.062 0.016 0.039 0.046 H(16) 0.054 0.015 0.035 0.039 C(17) 0.054 0.013 0.033 0.041 H(18) 0.049 0.008 0.029 0.041 C(19) 0.045 0.028 0.036 0.017 H(20) 0.042 0.015 0.028 0.027 C(21) 0.065 0.001 0.033 0.064 C(22) 0.098 0.008 0.053 0.090 C(23) -0.003 0.014 0.005 -0.017 H(24) 0.022 0.010 0.016 0.012 H(25) 0.030 0.023 0.026 0.007 H(26) 0.027 0.019 0.023 0.008 C(27) 0.032 0.009 0.021 0.023 C(28) -0.003 -0.008 -0.006 0.005 H(29) 0.026 0.015 0.021 0.011 H(30) 0.017 0.015 0.016 0.002 C(31) -0.002 0.000 -0.001 -0.002 H(32) 0.005 0.002 0.004 0.003 H(33) 0.009 0.008 0.009 0.001 H(34) -0.003 -0.005 -0.004 0.002 C(35) -0.005 -0.005 -0.005 0.000 H(36) 0.004 0.002 0.003 0.002 H(37) 0.007 0.007 0.007 0.000 H(38) 0.005 0.004 0.005 0.001 C(39) 0.001 0.001 0.001 0.000 H(40) -0.003 -0.006 -0.005 0.003 H(41) 0.004 0.007 0.006 -0.003 H(42) 0.004 0.004 0.004 0.000 -------------------------------------------------------------------------------- Total 0.997 1.003 1.000 -0.006 MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE ================================================= Atom S*f+ S*f- S*f0 s(2) Zn(1) 0.036 0.058 0.047 -0.157 Br(2) 0.564 0.181 0.372 2.772 O(3) 0.253 0.636 0.445 -2.772 N(4) 0.412 0.043 0.228 2.667 N(5) 0.579 0.130 0.354 3.243 N(6) 0.224 0.803 0.513 -4.184 N(7) -0.014 0.007 -0.004 -0.157 N(8) -0.007 0.043 0.018 -0.366 N(9) -0.007 -0.007 -0.007 -0.000 N(10) 0.152 0.210 0.181 -0.418 N(11) -0.022 1.360 0.669 -9.989 N(12) 0.029 0.412 0.221 -2.772 N(13) 0.137 1.772 0.955 -11.820 C(14) 0.224 0.014 0.119 1.517 C(15) 0.448 0.116 0.282 2.406 H(16) 0.391 0.108 0.250 2.040 C(17) 0.391 0.094 0.242 2.144 H(18) 0.354 0.058 0.206 2.144 C(19) 0.325 0.202 0.264 0.889 H(20) 0.304 0.108 0.206 1.412 C(21) 0.470 0.007 0.239 3.347 C(22) 0.709 0.058 0.383 4.707 C(23) -0.022 0.101 0.040 -0.889 H(24) 0.159 0.072 0.116 0.628 H(25) 0.217 0.166 0.192 0.366 H(26) 0.195 0.137 0.166 0.418 C(27) 0.231 0.065 0.148 1.203 C(28) -0.022 -0.058 -0.040 0.262 H(29) 0.188 0.108 0.148 0.575 H(30) 0.123 0.108 0.116 0.105 C(31) -0.014 0.000 -0.007 -0.105 H(32) 0.036 0.014 0.025 0.157 H(33) 0.065 0.058 0.061 0.052 H(34) -0.022 -0.036 -0.029 0.105 C(35) -0.036 -0.036 -0.036 0.000 H(36) 0.029 0.014 0.022 0.105 H(37) 0.051 0.051 0.051 0.000 H(38) 0.036 0.029 0.033 0.052 C(39) 0.007 0.007 0.007 0.000 H(40) -0.022 -0.043 -0.033 0.157 H(41) 0.029 0.051 0.040 -0.157 H(42) 0.029 0.029 0.029 0.000 -------------------------------------------------------------------------------- Total 7.210 7.254 7.232 -0.314 Please note that s(2)=S^2*f(2) (approximation) COMPOSITE FUKUI FUNCTIONS ========================= Atom mu+*f+ mu-*f- w*f+ Zn(1) -0.000 -0.002 0.000 Br(2) -0.007 -0.006 0.008 O(3) -0.003 -0.021 0.003 N(4) -0.005 -0.001 0.006 N(5) -0.008 -0.004 0.008 N(6) -0.003 -0.026 0.003 N(7) 0.000 -0.000 -0.000 N(8) 0.000 -0.001 -0.000 N(9) 0.000 0.000 -0.000 N(10) -0.002 -0.007 0.002 N(11) 0.000 -0.044 -0.000 N(12) -0.000 -0.013 0.000 N(13) -0.002 -0.057 0.002 C(14) -0.003 -0.000 0.003 C(15) -0.006 -0.004 0.006 H(16) -0.005 -0.004 0.005 C(17) -0.005 -0.003 0.005 H(18) -0.005 -0.002 0.005 C(19) -0.004 -0.007 0.004 H(20) -0.004 -0.004 0.004 C(21) -0.006 -0.000 0.006 C(22) -0.009 -0.002 0.010 C(23) 0.000 -0.003 -0.000 H(24) -0.002 -0.002 0.002 H(25) -0.003 -0.005 0.003 H(26) -0.003 -0.004 0.003 C(27) -0.003 -0.002 0.003 C(28) 0.000 0.002 -0.000 H(29) -0.002 -0.004 0.003 H(30) -0.002 -0.004 0.002 C(31) 0.000 -0.000 -0.000 H(32) -0.000 -0.000 0.000 H(33) -0.001 -0.002 0.001 H(34) 0.000 0.001 -0.000 C(35) 0.000 0.001 -0.000 H(36) -0.000 -0.000 0.000 H(37) -0.001 -0.002 0.001 H(38) -0.000 -0.001 0.000 C(39) -0.000 -0.000 0.000 H(40) 0.000 0.001 -0.000 H(41) -0.000 -0.002 0.000 H(42) -0.000 -0.001 0.000 -------------------------------------------------------------- Total -0.095 -0.234 0.098 COMPOSITE DUAL DESCRIPTORS ========================== Atom w*f(2) S*f(2) S^2*f(2) Zn(1) -0.000 -0.022 -0.157 Br(2) 0.005 0.383 2.772 O(3) -0.005 -0.383 -2.772 N(4) 0.005 0.369 2.667 N(5) 0.006 0.448 3.243 N(6) -0.008 -0.579 -4.184 N(7) -0.000 -0.022 -0.157 N(8) -0.001 -0.051 -0.366 N(9) -0.000 -0.000 -0.000 N(10) -0.001 -0.058 -0.418 N(11) -0.019 -1.381 -9.989 N(12) -0.005 -0.383 -2.772 N(13) -0.022 -1.634 -11.820 C(14) 0.003 0.210 1.517 C(15) 0.005 0.333 2.406 H(16) 0.004 0.282 2.040 C(17) 0.004 0.297 2.144 H(18) 0.004 0.297 2.144 C(19) 0.002 0.123 0.889 H(20) 0.003 0.195 1.412 C(21) 0.006 0.463 3.347 C(22) 0.009 0.651 4.707 C(23) -0.002 -0.123 -0.889 H(24) 0.001 0.087 0.628 H(25) 0.001 0.051 0.366 H(26) 0.001 0.058 0.418 C(27) 0.002 0.166 1.203 C(28) 0.000 0.036 0.262 H(29) 0.001 0.080 0.575 H(30) 0.000 0.014 0.105 C(31) -0.000 -0.014 -0.105 H(32) 0.000 0.022 0.157 H(33) 0.000 0.007 0.052 H(34) 0.000 0.014 0.105 C(35) 0.000 0.000 0.000 H(36) 0.000 0.014 0.105 H(37) 0.000 0.000 0.000 H(38) 0.000 0.007 0.052 C(39) 0.000 0.000 0.000 H(40) 0.000 0.022 0.157 H(41) -0.000 -0.022 -0.157 H(42) 0.000 0.000 0.000 -------------------------------------------------------------- Total -0.001 -0.043 -0.314 CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY ==================================================== Atom electro nucleo Zn(1) 0.004 -0.012 Br(2) 0.130 0.008 O(3) 0.004 -0.142 N(4) 0.104 0.029 N(5) 0.139 0.023 N(6) -0.020 -0.189 N(7) -0.005 -0.003 N(8) -0.006 -0.012 N(9) -0.001 0.001 N(10) 0.019 -0.040 N(11) -0.139 -0.359 N(12) -0.033 -0.105 N(13) -0.138 -0.452 C(14) 0.057 0.018 C(15) 0.106 0.014 H(16) 0.092 0.010 C(17) 0.093 0.014 H(18) 0.087 0.020 C(19) 0.066 -0.021 H(20) 0.069 0.001 C(21) 0.123 0.044 C(22) 0.180 0.054 C(23) -0.016 -0.029 H(24) 0.035 -0.003 H(25) 0.041 -0.022 H(26) 0.038 -0.017 C(27) 0.054 0.006 C(28) -0.000 0.013 H(29) 0.039 -0.010 H(30) 0.022 -0.016 C(31) -0.004 -0.001 H(32) 0.008 -0.000 H(33) 0.011 -0.009 H(34) -0.002 0.007 C(35) -0.006 0.006 H(36) 0.006 -0.001 H(37) 0.008 -0.008 H(38) 0.007 -0.004 C(39) 0.001 -0.001 H(40) -0.001 0.009 H(41) 0.003 -0.010 H(42) 0.005 -0.005 -------------------------------------------- Total 1.183 -1.198 References for atomic descriptors: ---------------------------------- R.G. Parr, W.T. Yang, J. Am. Chem. Soc. 106, 4049 (1984) C. Morell, A. Grand, A. Toro-Labbe, J. Phys. Chem. A 109, 205 (2005) A. Toro-Labbe, P. Jaque, J.S. Murray and P. Politzer, Chem. Phys. Lett. 407, 143 (2005) J. Padmanabhan, R. Parthasarathi, M. Elango, V. Subramanian, B.S. Krishnamoorthy, S. Gutierrez-Oliva, A. Toro-Labbe, D.R. Roy, P.K. Chattaraj, J. Phys. Chem. A 111, 130 (2007) P.K. Chattaraj, B. Maiti, U. Sarkar, J. Phys. Chem. A 107, 4973 (2003) C. Morell, J.L. Gazquez, A. Vela, F. Guegan, H. Chermette, Phys. Chem. Chem. Phys. 16, 26832 (2014)