武汉大学分子模拟实验作业第十章过渡态的优化
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10-3-1
采用GAMESS, HF/6-31G(d)计算
反应物：
气相：Total Energy = -313185.421886 Kcal/Mol
溶剂化：Total Energy = -320855.0145 Kcal/Mol
气相：Total Energy = -62343.3171 Kcal/Mol
溶剂化Total Energy =-62460.3983 Kcal/Mol
反应物总能量：
气相
-313185.421886 Kcal/Mol+（-62343.3171 Kcal/Mol）=-375528.7389 Kcal/Mol
溶剂化后：
-320855.0145 Kcal/Mol+（-62460.3983 Kcal/Mol）=-383315.4128Kcal/Mol
中间体1
气相： Total Energy = -375552.4562 Kcal/Mol
溶剂化： Total Energy = -544300.1875 Kcal/Mol 过渡态
气相：E= -375530.237194 Kcal/Mol
溶剂化：E= -538290.9905 Kcal/Mol
中间体2
气相：E= -375611.0735 Kcal/Mol
溶剂化：Total Energy = -544428.1875 Kcal/Mol 产物：
气相：Total Energy = -87245.465945 Kcal/Mol
溶剂化Total Energy = -87270.0137 Kcal/Mol
气相：energy = -288356.67816 Kcal/Mol
溶剂化 energy = -288473.7594 Kcal/Mol
产物总能量：
气相：-87245.465945+（-288356.67816）=-375602.1236
Kcal/Mol
溶剂化后：-87270.0137 +( -288473.7594)=-375743.7731Kcal/Mol 气相反应势垒
溶剂化反应势垒
采用Mopac，PM3方法计算
反应物：
气相：Total Energy = -11108.6433 Kcal/Mol
溶剂化：Total Energy = -11109.9208 Kcal/Mol
气相：Total Energy = -10139.2662 Kcal/Mol
溶剂化：Total Energy = -10234.6847 Kcal/Mol
反应物总能量：
气相：-11108.6433+（-10139.2662）=-21247.9095 Kcal/Mol
溶剂化后：-11109.9208+（-10234.6847）=-21344.6055 Kcal/Mol
中间体1：
气相：Total Energy = -21258.0499 Kcal/Mol 溶剂化:Total Energy = -21340.9771 Kcal/Mol 过渡态：
气相：Total Energy = -21252.5012 Kcal/Mol 溶剂化：Total Energy = -21320.1352 Kcal/Mol 中间体2：
气相：Total Energy = -21313.8820 Kcal/Mol 溶剂化：
Total Energy = -21386.9799 Kcal/Mol
产物：
Total Energy = -13958.4182 Kcal/Mol
溶剂化Total Energy = -13959.8811 Kcal/Mol
气相：Total Energy = -7348.6109 Kcal/Mol
溶剂化：Total Energy = -7428.9169 Kcal/Mol
产物总能量：
气相：-13958.4182+（-7348.6109）=-21307.0291 Kcal/Mol
溶剂化后：-13959.8811+（-7428.9169）=-21388.7980 Kcal/Mol
气相反应势垒
溶剂化反应势垒过渡态的优化1、甲酸和水分子形成的络合物的构型优化------------- GAMESS Interface ------------
GAMESS Job: Minimize (Energy/Geometry) UHF/6-31G(d)
Finish @ energy = -166150.964067 Kcal/Mol (-264.778634 Hartrees) ------------------------------------------
2、尿素和水形成氢键
------------ GAMESS Interface ------------
键长ÅEnergy(Kcal/Mol)
1.3-118774.2312
1.366-118776.493623
1.4-118776.0249
1.5-118770.2623
1.6-118760.5165
1.65-118754.8873
1.68-118751.4025
1.72-118746.7390
1.8-118737.9809
1.88-118731.0972
3O+2CH 2
OH -118720.1110GAMESS Job: Minimize (Energy/Geometry) UHF/6-31G(d)
Finish @ energy = -188258.689979 Kcal/Mol (-300.009567 Hartrees)------------------------------------------
3、3O+2CH 2OH
平衡键长1.366
------------ GAMESS Interface ------------
GAMESS Job: Minimize (Energy/Geometry) UHF/6-31G(d)
Finish @ energy = -118776.493623 Kcal/Mol (-189.282548 Hartrees)------------------------------------------
扫描
----------- GAMESS Interface ------------
GAMESS Job: Minimize (Energy/Geometry) UHF/6-31G(d)
Finish @ energy = -46927.58803 Kcal/Mol (-74.783934 Hartrees)