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我优化一个结构，环上的氮原子，连有一个取代基，优化到最后，氮的三个取代基就接近于平面了，是哪里出了问题。下面是我优化过程中出现的结构（蓝色的原子几乎在三个取代基的平面上）和我的输入文件。
#p opt freq b3lyp/6-311g(d) em=gd3bj
Title Card Required
0 1
C -1.65266464 2.68131215 -0.14780986
O -2.01899464 1.73649215 -0.91441286
O -1.92482412 3.90602643 -0.47755518
C -2.64684712 4.09806343 -1.70280518
H -3.58081512 3.53178343 -1.66604518
H -2.05852512 3.70640743 -2.53731118
C -2.89643512 5.58502243 -1.84503818
H -3.44515212 5.79127443 -2.76804318
H -3.48353312 5.96118943 -1.00423918
H -1.95366612 6.13603843 -1.87521818
C -0.93161500 2.45444100 1.10080900
C -0.68467800 1.09024200 1.43109800
C -0.21053664 0.56058023 2.72793785
H 0.37571769 -0.31884527 2.56115460
H 0.38743679 1.30020188 3.21812923
C -0.61093425 3.40270921 1.93851978
C 1.37834200 -1.42814200 0.67402900
C -0.13356800 -1.70752000 0.55975500
C 0.58073600 -1.39448000 -1.59158900
H 1.62905000 -0.58548500 1.31284000
H 1.88940400 -2.32364300 1.03752900
C -0.18764100 -2.45355800 -0.78865800
H -1.20060200 -2.62722100 -1.15607500
H 0.34823000 -3.40378300 -0.75181400
C -0.27538700 -0.12419600 -1.55356200
H -1.05956700 -0.11989800 -2.30851700
H 0.31110500 0.78384000 -1.66918400
H -0.53792200 -2.25048400 1.41028500
H 0.88603800 -1.66654400 -2.59856100
P -1.06935200 -0.12723400 0.12288000
C -2.78161200 -0.71888000 0.15282000
C -3.27081600 -1.27386500 1.33439600
C -3.62368700 -0.64968000 -0.96418700
C -4.56965600 -1.77111400 1.41022400
H -2.64929200 -1.29588100 2.22299600
C -4.90949600 -1.15509400 -0.90384500
H -3.28148900 -0.16839600 -1.87004300
C -5.39346300 -1.72265800 0.28251300
H -4.92279100 -2.18298300 2.34619200
H -5.57220500 -1.10892700 -1.76002600
O -6.66854500 -2.18439300 0.23864600
C -7.22227600 -2.75109300 1.41719500
H -7.25437500 -2.02180600 2.23292700
H -8.23618500 -3.04549300 1.15556800
H -6.65900000 -3.63334400 1.73810000
N 1.77001200 -1.13013500 -0.73349300
S 3.23263900 -1.78703700 -1.24864700
O 3.40905500 -3.16617600 -0.78243800
O 3.31960800 -1.49393800 -2.67716200
C 4.36332500 -0.75767200 -0.32653700
C 4.30787600 0.62697400 -0.48129400
C 5.29133100 -1.35326400 0.51700900
C 5.19750000 1.41732200 0.22919400
H 3.56944500 1.07036600 -1.13749800
C 6.18077800 -0.54284000 1.21885900
H 5.30797700 -2.43100600 0.61962900
C 6.14753600 0.84639600 1.08855400
H 5.15566700 2.49654800 0.12005200
H 6.90846500 -1.00176500 1.88021800
C 7.10368400 1.72548700 1.85100700
H 7.72085100 2.31925000 1.17035900
H 6.56594600 2.42881100 2.49348300
H 7.77277800 1.13946800 2.48299200
H 0.34461431 3.87889952 1.86731780
H -1.30360944 3.70384715 2.69642283
H -1.05171806 0.31716811 3.34280724
也想请大家帮我看看：
1 这个结构到底需不需要加色散校正？
2 假设，这个结构里面有一个中等强度的氢键，需不需要加色散校正？
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发表于 Post on 2019-4-3 08:51:46
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楼主 Author
发表于 Post on 2019-4-3 10:23:10