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B.5 Parâmetros para simulação MC do WOH

Tabela B.4: Coordenadas cartesianas da geometria otimizada, cargas atômicas, e parâmetros de Lennard-Jones, modelo de água SPC

Átomo Coordenadas cartesianasa

Cargab

parâmetros OPLc

x(Å) y(Å) z(Å) q(e) 𝜖(kcal\𝑚𝑜𝑙) 𝜎(Å) H1 2.584756 -1.725152 0.315904 0.332022 0.000 0.00 O2 3.166514 -1.607391 -0.463927 -0.581830 0.170 3.00 C3 3.162946 -0.290639 -0.726227 0.828238 0.105 3.75 O4 3.825370 0.214392 -1.602587 -0.639775 0.210 2.96 C5 2.194864 0.516311 0.135716 -0.043983 0.070 3.55 H6 2.695855 1.443235 0.434239 0.069200 0.030 2.42 C7 0.916692 0.831299 -0.662242 0.093041 0.070 3.55 H8 0.666576 -0.002883 -1.325877 -0.013821 0.030 2.42 H9 1.004481 1.744410 -1.254195 0.012744 0.030 2.42 N10 1.724478 -0.260353 1.306797 -0.573577 0.170 3.25 H11 2.177974 0.051899 2.158297 0.311962 0.000 0.00 C12 0.275747 -0.149757 1.409369 0.403847 0.070 3.55 H13 -0.019855 0.099483 2.440851 0.001762 0.030 2.42 C14 -0.161875 0.953508 0.414043 0.353261 0.070 3.55 O15 -0.072237 2.256982 0.962973 -0.628282 0.170 3.00 H16 -0.822908 2.384845 1.558241 0.359170 0.000 0.00 N17 -0.441449 -1.331566 0.915058 -0.684130 0.170 3.25 H18 -0.543492 -2.089372 1.581912 0.365284 0.000 0.00 C19 -1.627320 -0.871564 0.309088 0.273058 0.070 3.55 C20 -1.521384 0.492982 -0.015984 -0.120217 0.070 3.55 C21 -2.542163 1.153930 -0.696914 -0.117727 0.070 3.55 H22 -2.443489 2.206980 -0.954325 0.114477 0.030 2.42 C23 -3.703428 0.436341 -1.021689 -0.157650 0.070 3.55 H24 -4.520597 0.930490 -1.540498 0.110664 0.030 2.42 C25 -3.809209 -0.923584 -0.689644 -0.094725 0.070 3.55 C26 -2.774423 -1.597119 -0.023919 -0.206040 0.070 3.55 H27 -4.713252 -1.469264 -0.949739 0.100007 0.030 2.42 H28 -2.867100 -2.653344 0.220950 0.133022 0.030 2.42

a Geometria otimizada com MP2/6-311+G*

b Carga obtida com cálculo B3LYP/aug-cc-pvdz/PCM(water)/ChelpG c Valores obtidos do campo de força OPLS-AA [39]

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