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标题: Multiwfn分析金属配合物偶极矩，不在配体分子平面内 [打印本页]

作者
Author: xiaolinyang 时间: 2024-4-4 17:27
标题: Multiwfn分析金属配合物偶极矩，不在配体分子平面内
本帖最后由 xiaolinyang 于 2024-4-5 10:34 编辑

各位老师：我现在用multiwfn分析钌金属配合物三个配体的偶极矩，总有一个配体的偶极矩不是在配体的分子平面内，另外两个配体的偶极矩却是在配体分子平面内，下面是计算偶极矩的输入文件，偶极矩绘图是通过VMD实现的，VMD输入文件的.xyz文件是multiwfn产生的，
下文是计算的输入文件，附件是输入文件和生成三个配体偶极矩的输出文件，以及xyz文件
%nprocshared=16
%mem=59GB
%chk=Rubpy9-polar1.chk
#p genecp scrf=(solvent=water) polar em=gd3bj int=(fine,acc2e=10) iop(9/40=3) pbe1pbe

Rubpy9-polar1

2 1
Ru                0.00000400 2.37814300 0.00001700
N                -1.30545400 0.78323300 -0.07382500
C                -2.63813600 0.87272700 -0.13151800
C                -0.73558100 -0.44698700 -0.02987200
C                -3.46533600 -0.24135200 -0.14885000
H                -3.05717700 1.87900800 -0.17032900
C                -1.51224200 -1.59993000 -0.04455200
C                0.73558100 -0.44699100 0.02964500
C                -2.90810000 -1.52228600 -0.10395400
H                -4.54318800 -0.08978400 -0.19683500
H                -1.03247900 -2.57842700 -0.00695700
C                1.51224400 -1.59993600 0.04419300
N                1.30545300 0.78322200 0.07374300
C                -3.73014700 -2.77926000 -0.11654600
C                2.90810100 -1.52229500 0.10361400
H                1.03248400 -2.57843000 0.00648000
C                2.63813500 0.87271400 0.13146800
C                -5.23720200 -2.59398800 -0.14725400
H                -3.44445700 -3.37730700 0.76659300
H                -3.40937700 -3.38293100 -0.98398700
C                3.73015000 -2.77926900 0.11604600
C                3.46533500 -0.24136600 0.14867300
H                3.05716800 1.87899300 0.17041100
C                -5.99819700 -3.91176700 -0.14564900
H                -5.55448400 -1.99223100 0.72249900
H                -5.52229700 -2.01348600 -1.04212200
C                5.23719900 -2.59399800 0.14702900
H                3.44460300 -3.37710300 -0.76728400
H                3.40924300 -3.38314800 0.98328900
H                4.54318700 -0.08980400 0.19669500
C                -7.50825100 -3.72872100 -0.17254500
H                -5.68500900 -4.51736000 -1.01517800
H                -5.71453000 -4.49773100 0.74716400
C                5.99819500 -3.91177600 0.14537000
H                5.55462600 -1.99212500 -0.72259100
H                5.52214300 -2.01361300 1.04202200
C                -8.28941800 -5.03444900 -0.16947300
H                -7.78705300 -3.13920700 -1.06492300
H                -7.81542800 -3.11833700 0.69617700
C                7.50824500 -3.72873400 0.17248900
H                5.68489000 -4.51747400 1.01478300
H                5.71465000 -4.49763200 -0.74755300
C                -9.79832400 -4.83921000 -0.19374100
H                -8.01130300 -5.62500400 0.72253300
H                -7.98532400 -5.64494300 -1.03929000
C                8.28941000 -5.03446300 0.16939900
H                7.78692800 -3.13930400 1.06496100
H                7.81554100 -3.11826800 -0.69613300
C             -10.58970100 -6.13878300 -0.19024100
H             -10.09961300 -4.22666500 0.67576400
H             -10.07410600 -4.24686000 -1.08541900
C                9.79831400 -4.83922900 0.19386800
H                8.01140400 -5.62493600 -0.72269500
H                7.98520800 -5.64503500 1.03912300
C             -12.09867900 -5.93755100 -0.21353700
H             -10.29023500 -6.75182200 -1.06025900
H             -10.31484500 -6.73198100 0.70139200
C                10.58968700 -6.13880500 0.19036400
H                10.09971100 -4.22661900 -0.67555400
H                10.07398800 -4.24694800 1.08562500
C             -12.88417900 -7.23926800 -0.20977700
H             -12.36956600 -5.34317200 -1.10434700
H             -12.39404100 -5.32330600 0.65575900
C                12.09866300 -5.93758000 0.21385000
H                10.29011800 -6.75190800 1.06030200
H                10.31493300 -6.73193500 -0.70134600
H             -12.63492400 -7.85783500 -1.08732700
H             -12.65947200 -7.83788700 0.68800400
C                12.88415800 -7.23930000 0.21009700
H                12.36944900 -5.34325900 1.10472900
H                12.39412900 -5.32328100 -0.65537200
H                12.63479900 -7.85792300 1.08757700
H                12.65955300 -7.83785900 -0.68774900
N                -0.35422000 2.48146900 2.02649000
C                0.24229800 1.71971500 2.95331400
C                -1.29272700 3.38115200 2.40993100
C                -0.06251800 1.81583300 4.30425000
H                0.99255300 1.01471700 2.59373000
C                -1.64498300 3.52729300 3.75178500
C                -1.88269200 4.16831600 1.31767300
C                -1.02459600 2.73649300 4.71133100
H                0.45288000 1.17344300 5.01899100
H                -2.40148000 4.25372400 4.04588000
C                -2.83829100 5.16697000 1.50655800
N                -1.43219400 3.85666000 0.07780900
H                -1.29068500 2.83954700 5.76461900
C                -3.33370600 5.85558500 0.40590600
H                -3.19224400 5.40717200 2.50838400
C                -1.90842800 4.52434900 -0.98152900
C                -2.85935300 5.52857300 -0.86182400
H                -4.08126400 6.63940800 0.53873900
H                -1.51210400 4.23498700 -1.95548800
H                -3.21625700 6.04111000 -1.75573100
N                0.35422700 2.48158700 -2.02645600
C                -0.24230400 1.71990800 -2.95333300
C                1.29273400 3.38129500 -2.40983900
C                0.06249700 1.81613000 -4.30426600
H                -0.99255900 1.01488500 -2.59380000
C                1.64497800 3.52753600 -3.75168600
C                1.88271000 4.16838200 -1.31753200
C                1.02457600 2.73681400 -4.71128600
H                -0.45291300 1.17379800 -5.01905000
H                2.40147500 4.25398800 -4.04573100
C                2.83831200 5.16704600 -1.50635400
N                1.43221300 3.85665100 -0.07768800
H                1.29065300 2.83995000 -5.76457000
C                3.33372400 5.85559300 -0.40566000
H                3.19227300 5.40730500 -2.50816400
C                1.90844700 4.52427300 0.98169400
C                2.85936900 5.52850500 0.86205000
H                4.08128100 6.63942700 -0.53844400
H                1.51212500 4.23484400 1.95563400
H                3.21627300 6.04099000 1.75598700
H             -13.97013300 -7.05994800 -0.22680400
H                13.97011100 -7.05998600 0.22726200

@/Ru_9/ma-SVP.txt/N
@/Ru_9/def2-ECP.txt/N

链接：https://pan.baidu.com/s/13UaZVqBOAv6hEJswRJ88DA
提取码：tsz4

作者
Author: sobereva 时间: 2024-4-4 19:07
上传压缩后的fch文件，如果超过5MB传网盘
Multiwfn里输入的所有命令都贴出来

作者
Author: xiaolinyang 时间: 2024-4-5 10:36

sobereva 发表于 2024-4-4 19:07
上传压缩后的fch文件，如果超过5MB传网盘
Multiwfn里输入的所有命令都贴出来

谢谢卢老师，已经上传了压缩的fchk文件和Multiwfn中的输入命令（word文件），见附件。

作者
Author: sobereva 时间: 2024-4-6 03:14
第三个片段的偶极矩是 Molecular dipole moment (a.u.): 2.367903 4.619679 -2.778548
但是你的word文档里在VMD输入的命令是drawarrow "serial 94 to 113" -2.367903 4.619679 -2.778548 0.7，这里2.367903差了个负号。去掉这个负号后，基本就是平行于配体平面的

(, 下载次数 Times of downloads: 19)

作者
Author: xiaolinyang 时间: 2024-4-6 08:25

sobereva 发表于 2024-4-6 03:14
第三个片段的偶极矩是 Molecular dipole moment (a.u.): 2.367903 4.619679 -2.778548
但 ...

谢谢卢老师，找到问题了，是我大意了，粘贴的时候多了负号，以后多注意此类问题！

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