1a_CB7

ATOM INFO

Atomic coordinates [Å]

164
1a_CB7_NMR
Pt	10.940900	10.140000	10.162400
H	7.512800	12.000400	11.006300
H	7.808000	10.274200	10.784700
H	8.939100	10.547000	7.212400
H	7.918900	13.630300	9.074000
H	8.505100	13.004300	7.518800
H	8.651000	9.415300	8.558100
H	6.805100	9.302800	6.885800
H	6.069900	13.521500	7.415000
H	5.362600	10.777700	10.668000
H	5.547100	13.125500	9.831800
H	6.982000	11.645100	6.029500
H	6.260000	8.904500	9.288400
H	4.899000	9.679400	8.463300
H	5.323400	11.288200	6.534400
H	4.465600	12.174800	8.801900
H	11.813400	7.674900	10.444100
H	12.059900	8.522200	11.839100
H	13.109000	8.690300	10.578800
H	12.510800	9.413300	8.216600
H	11.502800	10.551300	7.593100
H	10.974000	9.010900	7.764000
H	10.264400	12.275100	8.843300
H	10.160800	14.246400	3.085900
H	6.161300	9.231200	14.323000
H	4.415000	9.297400	14.745200
H	5.340000	5.080500	10.801100
H	6.889400	5.973100	10.993700
H	7.948000	5.210600	5.580900
H	9.035100	5.960700	6.800000
H	10.705100	9.795000	3.188600
H	11.200600	9.713600	4.910400
H	11.927000	14.157500	6.257500
H	11.437500	15.284800	4.948700
H	9.675200	17.338000	10.211600
H	10.386700	15.704700	10.446700
H	7.938700	13.541700	13.792800
H	6.683400	14.703700	14.355300
H	5.203000	6.168100	4.183700
H	4.147000	7.610500	4.374100
H	1.924900	7.273800	8.501400
H	2.501200	5.816600	9.380100
H	1.807100	10.267800	13.133800
H	1.514000	10.899600	11.476300
H	3.072400	15.332100	11.376600
H	3.830700	15.713800	12.961200
H	5.554900	17.535800	8.031900
H	6.938800	18.389100	8.797400
H	8.644600	16.115800	3.673200
H	6.935300	15.645100	3.967400
H	6.298900	11.250900	2.380500
H	9.824300	17.057900	5.636900
H	9.137500	17.934200	7.826500
H	7.466800	17.686300	11.139700
H	6.155800	16.552300	12.876700
H	4.355400	13.810700	14.396600
H	3.367700	11.571400	14.494700
H	2.901400	8.056600	13.241200
H	3.344900	6.213700	11.679400
H	4.560500	4.775300	8.483200
H	5.629800	4.884600	6.277400
H	7.508900	6.626200	3.543200
H	8.688100	8.544000	2.574100
H	7.855300	10.659100	1.703200
H	9.691300	12.374600	10.363300
H	9.885900	11.911300	2.378100
C	8.346700	11.495400	9.073200
C	7.448800	11.180400	10.276100
C	8.287300	10.334500	8.074400
C	7.854700	12.778900	8.380300
C	5.999000	10.999100	9.798900
C	6.836900	10.143200	7.594500
C	6.405200	12.593900	7.903200
C	5.936000	9.834000	8.800100
C	6.350600	11.426700	6.904700
C	5.513800	12.288100	9.117700
C	8.372600	14.778900	11.634500
C	7.172300	16.659000	10.878900
C	6.352300	15.932600	11.989100
C	5.051200	16.085100	10.031300
C	9.538000	16.260700	10.033000
C	6.519400	17.406100	8.535500
C	10.357800	15.107000	8.005600
C	9.317800	16.320100	6.276000
C	8.853600	16.885700	7.654800
C	6.968600	16.210600	6.415800
C	11.078100	14.567400	5.699800
C	7.974300	15.485500	4.277200
C	10.700000	12.153300	5.318300
C	9.421600	12.142800	3.347700
C	9.637100	13.614200	3.817600
C	7.330200	13.185700	3.627200
C	10.377600	9.953600	4.228200
C	7.313800	10.918700	2.625600
C	9.363700	8.100900	5.521100
C	7.518900	7.516800	4.189000
C	8.242500	8.746400	3.559500
C	5.970900	9.263000	3.881600
C	8.111300	6.087600	6.224800
C	5.064700	7.120500	4.718500
C	7.219500	6.331900	8.525500
C	4.948800	5.771600	8.223700
C	5.655700	5.833200	6.834100
C	3.822600	7.313900	6.845600
C	5.874800	6.018300	10.581300
C	2.771800	6.824300	9.031500
C	5.838400	7.909000	12.171500
C	3.533000	8.335700	12.384500
C	3.749000	7.184500	11.355400
C	2.533100	8.920300	10.332700
C	5.161100	9.495100	13.961400
C	2.277800	10.541700	12.176100
C	6.350400	11.643100	13.653600
C	4.579200	13.186700	13.517600
C	3.999500	11.741000	13.609300
C	3.093500	12.830300	11.727900
C	6.984800	14.021600	13.544200
C	3.933700	15.141100	12.026600
Cl	10.390600	10.555900	12.369000
N	12.120400	8.576900	10.817600
N	9.758500	11.730300	9.557600
N	8.348600	15.823100	10.729600
N	7.188700	14.801800	12.342800
N	6.272000	16.662500	9.746500
N	5.109800	15.597500	11.322300
N	10.233200	15.259200	6.641500
N	9.521800	16.019100	8.610000
N	8.078400	15.883000	5.661800
N	7.412700	16.755800	7.604200
N	10.051600	11.354800	4.401100
N	10.438200	13.465900	5.014500
N	7.985100	12.023800	3.265800
N	8.287300	14.096300	4.032500
N	8.289800	7.254400	5.388400
N	9.288600	9.051700	4.524000
N	6.169100	7.998000	4.402100
N	7.194900	9.735700	3.446300
N	5.997800	6.158400	9.148700
N	7.020200	6.184900	7.164200
N	3.858600	6.714300	8.087300
N	4.907000	6.853800	6.126300
N	4.871800	8.647900	12.827200
N	5.196100	7.113900	11.236500
N	2.880000	9.366100	11.593100
N	3.049900	7.650600	10.180300
N	6.010500	12.965000	13.408500
N	5.179200	10.908700	13.669100
N	3.937500	13.733700	12.343200
N	3.202200	11.628100	12.400600
N	11.540500	9.738300	8.230200
O	9.295000	13.977300	11.785100
O	4.078500	16.037800	9.281500
O	11.098500	14.306100	8.579300
O	5.795500	16.066900	6.078600
O	11.416000	11.769500	6.248800
O	6.118800	13.380500	3.575200
O	10.254200	8.003400	6.369200
O	4.896300	9.851300	3.796700
O	8.293500	6.554000	9.078500
O	2.963700	8.095400	6.441100
O	7.045000	7.932300	12.394600
O	1.859400	9.533300	9.506500
O	7.479500	11.210500	13.845400
O	2.358700	13.061800	10.770200

Title:	1a_CB7_NMR
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/198167
Program:	ADF 2017
Author:	Castro, Abril C.
Formula:	C52H65ClN31O14Pt
Calculation type:	Single point NMR (Phase gas)
Method(s):	DFT

Atom	Paramagnetic (ppm)	Diamagnetic (ppm)	Spin-orbit (ppm)	Total (ppm)
Pt(1)	-9200.184	9592.904	4109.826	4502.546
H(2)	3.518	26.958	-0.027	30.449
H(3)	3.076	26.080	0.043	29.199
H(4)	3.062	27.237	0.001	30.300
H(5)	3.961	26.066	0.009	30.037
H(6)	4.006	26.216	-0.012	30.210
H(7)	2.915	25.831	0.022	28.768
H(8)	3.645	25.670	-0.004	29.310
H(9)	3.158	26.516	0.065	29.739
H(10)	3.818	25.543	-0.004	29.357
H(11)	4.077	26.115	0.005	30.196
H(12)	3.723	26.233	0.006	29.962
H(13)	3.693	25.833	-0.002	29.524
H(14)	3.653	26.065	0.010	29.728
H(15)	2.798	26.783	0.023	29.604
H(16)	3.056	26.768	0.021	29.845

Factor
Cpu	902001.39
System	21745.06
Elapsed	924827.04

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

NMR Shielding Tensors

Timing

Input file

Charge:	1
Multiplicity:	1