1a_aq_CB7

ATOM INFO

Atomic coordinates [Å]

166
1a_aq_CB7_NMR
Pt	10.109100	9.908100	10.204100
H	8.221500	9.562100	8.475800
H	6.896100	12.177100	10.826000
H	7.143200	10.427400	10.609700
H	8.704100	10.704800	7.200800
H	7.621000	13.799100	9.010800
H	8.358000	13.168900	7.521700
H	6.577700	9.555700	6.611300
H	5.974600	13.792800	7.142500
H	4.765800	11.034400	10.224500
H	5.758900	9.140300	8.929400
H	5.126500	13.380200	9.457600
H	6.966800	11.896200	5.839900
H	5.244300	11.623900	6.123400
H	4.522000	9.972500	7.975200
H	4.161200	12.488700	8.278000
H	10.034200	7.343800	10.194500
H	10.744600	7.802700	11.629600
H	11.648800	7.736200	10.261500
H	12.149800	9.668100	8.670500
H	11.159100	10.718800	7.895900
H	10.828900	9.120300	7.821500
H	9.942300	12.267100	9.049600
H	9.224200	12.379700	10.492600
H	6.764000	9.361500	14.128500
H	5.077800	9.330900	14.726900
H	5.647500	4.993600	10.829900
H	7.221700	5.838000	11.015100
H	8.169200	5.217100	5.585600
H	9.271800	5.985900	6.777700
H	10.805200	9.803400	3.098000
H	11.340800	9.715700	4.809500
H	11.955700	14.080400	6.314200
H	11.515000	15.230900	5.007800
H	9.767300	17.314200	10.195700
H	10.443400	15.668600	10.445700
H	8.104400	13.865300	14.020400
H	6.736100	14.939900	14.459100
H	5.343500	6.109000	4.274400
H	4.289600	7.551100	4.474300
H	2.211900	7.256000	8.690900
H	2.811100	5.800700	9.557800
H	2.174800	10.122800	13.403300
H	1.736400	10.754800	11.779300
H	3.207800	15.207700	11.431000
H	3.939200	15.660400	13.008600
H	5.608300	17.511400	8.029100
H	6.991400	18.389800	8.766400
H	8.727700	16.102100	3.667000
H	7.014600	15.635100	3.943800
H	6.380200	11.205600	2.387200
H	7.931500	10.623900	1.690900
H	9.915500	17.005200	5.656000
H	9.202400	17.898000	7.832000
H	7.575100	17.736600	11.105700
H	6.211800	16.704800	12.873300
H	4.464800	13.808400	14.497800
H	3.863000	11.431000	14.660900
H	3.478500	8.038900	13.440700
H	3.673100	6.201100	11.821700
H	4.848400	4.733200	8.562700
H	5.852200	4.869900	6.329300
H	7.671500	6.577900	3.574500
H	8.768700	8.507800	2.530700
H	9.968800	11.931900	2.336000
H	10.253600	14.245200	3.108900
H	8.756900	10.600000	12.512200
H	8.507900	9.082400	12.122000
C	7.947000	11.644500	9.009800
C	6.891700	11.360400	10.086000
C	7.946900	10.505200	7.976600
C	7.602600	12.961500	8.296800
C	5.505100	11.240800	9.439300
C	6.558800	10.383700	7.333700
C	6.211000	12.845400	7.646100
C	5.518800	10.089500	8.424000
C	6.220600	11.700000	6.623100
C	5.161700	12.557400	8.730000
C	8.437300	14.838300	11.694100
C	7.255000	16.708100	10.885300
C	6.441300	16.035600	12.031900
C	5.139600	16.077400	10.067700
C	9.603600	16.238100	10.032900
C	6.576700	17.398800	8.529100
C	10.350600	15.022300	8.023600
C	9.380200	16.279500	6.285100
C	8.910700	16.852000	7.659200
C	7.027400	16.225600	6.392100
C	11.127300	14.506000	5.737700
C	8.050000	15.473100	4.264000
C	10.753500	12.104500	5.307800
C	9.508100	12.137300	3.313200
C	9.716200	13.598600	3.817500
C	7.411900	13.176800	3.582700
C	10.499600	9.944300	4.145800
C	7.402900	10.888000	2.619500
C	9.505400	8.132500	5.503000
C	7.662600	7.486500	4.194200
C	8.361700	8.713400	3.531600
C	6.092200	9.216500	3.891200
C	8.327900	6.092900	6.232100
C	5.225200	7.075100	4.788500
C	7.493200	6.290900	8.556900
C	5.215900	5.735400	8.297800
C	5.891700	5.811800	6.896000
C	4.045800	7.271900	6.951600
C	6.199900	5.923500	10.630000
C	3.078000	6.800000	9.183100
C	6.247600	7.884500	12.125400
C	3.973800	8.320500	12.500400
C	4.115500	7.148100	11.481500
C	2.826400	8.867600	10.522100
C	5.720700	9.566600	13.865500
C	2.563700	10.436800	12.423300
C	6.688300	11.819500	13.581600
C	4.792600	13.201000	13.642200
C	4.347200	11.708800	13.713900
C	3.293300	12.749600	11.887100
C	7.126400	14.242900	13.704900
C	4.081700	15.085100	12.080800
N	10.723900	7.981900	10.622100
N	9.303900	11.749600	9.674900
N	8.411900	15.838600	10.746800
N	7.303900	14.958100	12.466100
N	6.342300	16.686400	9.764200
N	5.223100	15.609300	11.367600
N	10.260600	15.193000	6.661000
N	9.562000	15.980100	8.618000
N	8.139300	15.874200	5.650800
N	7.466600	16.732200	7.601500
N	10.145000	11.331700	4.343800
N	10.495500	13.422500	5.025100
N	8.069700	12.011100	3.235500
N	8.363300	14.081400	4.020700
N	8.439200	7.271800	5.403700
N	9.438900	9.019000	4.454700
N	6.307000	7.947900	4.397700
N	7.310700	9.708800	3.455900
N	6.282500	6.130000	9.204700
N	7.265400	6.150900	7.205100
N	4.115300	6.665800	8.190100
N	5.134000	6.844100	6.213100
N	5.355100	8.703800	12.766200
N	5.555800	7.002800	11.345500
N	3.194800	9.303000	11.783500
N	3.428000	7.641200	10.307800
N	6.237600	13.109200	13.617600
N	5.604300	10.977000	13.567700
N	4.180000	13.676400	12.413000
N	3.429000	11.578500	12.610700
N	11.163800	9.859200	8.468500
O	9.321800	13.988700	11.830300
O	4.166000	15.984400	9.325200
O	11.026400	14.170600	8.606300
O	5.856400	16.122300	6.033800
O	11.432800	11.688000	6.251600
O	6.203800	13.378900	3.501900
O	10.385600	8.092200	6.369500
O	5.011200	9.793700	3.821800
O	8.583400	6.496300	9.092000
O	3.162900	8.033900	6.566100
O	7.485000	7.902400	12.246600
O	2.081600	9.455700	9.744900
O	7.882500	11.482300	13.589900
O	2.514800	12.938500	10.958600
O	9.202400	9.818600	12.069200

Title:	1a_aq_CB7_NMR
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/198166
Program:	ADF 2017
Author:	Castro, Abril C.
Formula:	C52H67N31O15Pt
Calculation type:	Single point NMR (Phase gas)
Method(s):	DFT

Atom	Paramagnetic (ppm)	Diamagnetic (ppm)	Spin-orbit (ppm)	Total (ppm)
Pt(1)	-9720.830	9591.813	4283.327	4154.309
H(2)	2.978	24.464	-0.175	27.267
H(3)	4.231	26.383	-0.015	30.599
H(4)	3.547	26.049	0.053	29.649
H(5)	3.247	26.857	0.007	30.111
H(6)	4.394	25.585	0.020	29.999
H(7)	4.262	25.830	-0.016	30.076
H(8)	3.621	25.573	-0.009	29.185
H(9)	3.058	26.407	0.064	29.528
H(10)	3.522	25.882	-0.007	29.397
H(11)	3.811	25.724	-0.010	29.524
H(12)	3.516	26.693	0.002	30.211
H(13)	3.719	26.314	0.002	30.036
H(14)	2.682	26.804	0.002	29.489
H(15)	2.916	26.388	0.002	29.306
H(16)	2.824	27.005	0.024	29.854

Factor
Cpu	940591.58
System	22449.09
Elapsed	964210.95

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

NMR Shielding Tensors

Timing

Input file

Charge:	2
Multiplicity:	1