2a_aq_CB7

ATOM INFO

Atomic coordinates [Å]

166
2a_aq_CB7_NMR
Pt	10.721000	10.375000	10.210900
H	7.470100	12.146700	10.785700
H	7.773200	10.399700	10.616800
H	8.531800	9.445100	8.445200
H	8.779300	10.494500	7.027100
H	7.787600	13.680400	8.769100
H	8.328100	12.998300	7.220400
H	6.642000	9.235700	6.836700
H	5.885700	13.470000	7.178700
H	5.331400	10.889800	10.592700
H	6.186200	8.951600	9.273900
H	5.449800	13.193900	9.629300
H	6.766500	11.533300	5.858700
H	5.132400	11.189500	6.440700
H	4.791000	9.682700	8.464900
H	4.347700	12.179400	8.689900
H	9.264600	10.800400	12.400400
H	10.073600	12.171000	12.025100
H	10.880200	10.907200	12.732000
H	12.328000	9.201400	8.529700
H	11.456500	10.314200	7.679900
H	10.794800	8.858300	8.020400
H	10.201700	12.068900	8.377900
H	9.701800	12.673300	9.811500
H	6.390000	9.075700	14.202300
H	4.670900	9.168900	14.714900
H	5.268300	4.969700	10.698300
H	6.863900	5.774500	10.894700
H	7.856000	5.129600	5.461700
H	8.972600	5.805000	6.696900
H	10.766600	9.730600	3.300700
H	11.162000	9.636400	5.046900
H	11.960600	14.081000	6.328400
H	11.509500	15.186600	4.988500
H	9.736000	17.441600	10.173600
H	10.551100	15.863900	10.434400
H	8.205800	13.387900	13.653700
H	6.990200	14.529700	14.311800
H	5.141200	6.202900	4.117900
H	4.139700	7.680600	4.329500
H	1.953800	7.407100	8.491300
H	2.460400	5.897900	9.324300
H	1.992700	10.209100	13.275000
H	1.626300	10.885400	11.650400
H	3.215400	15.298300	11.594900
H	4.058300	15.629200	13.147000
H	5.588200	17.373900	8.081600
H	6.947700	18.294300	8.812100
H	8.708200	16.054100	3.676400
H	6.999200	15.579900	3.965900
H	6.414700	11.219700	2.262200
H	7.993700	10.613400	1.654700
H	9.887500	16.998600	5.626500
H	9.146000	17.934300	7.773000
H	7.506600	17.675800	11.158800
H	6.406800	16.428200	12.970200
H	4.687700	13.679500	14.485300
H	3.650900	11.457300	14.584400
H	3.068700	7.977300	13.275400
H	3.338400	6.184000	11.621100
H	4.449900	4.770000	8.383000
H	5.515600	4.873600	6.174100
H	7.475300	6.600300	3.464700
H	8.770700	8.483700	2.573300
H	10.013200	11.834100	2.441600
H	10.250300	14.180000	3.140500
H	12.769200	8.980500	11.135600
H	11.536100	8.021600	11.091700
C	8.239100	11.551600	8.844900
C	7.393800	11.292300	10.096700
C	8.153800	10.334100	7.918000
C	7.712100	12.798700	8.112200
C	5.927700	11.072900	9.687300
C	6.690300	10.110300	7.501200
C	6.247200	12.572300	7.700500
C	5.838100	9.856200	8.753800
C	6.170100	11.354500	6.766300
C	5.404300	12.320700	8.960700
C	8.547400	14.752900	11.553300
C	7.286200	16.626700	10.915700
C	6.530000	15.856600	12.039200
C	5.155200	16.000800	10.135000
C	9.661100	16.354900	10.026700
C	6.568400	17.291200	8.564500
C	10.443800	15.128100	8.034700
C	9.374000	16.275600	6.276200
C	8.905500	16.869600	7.642200
C	7.028200	16.124700	6.430100
C	11.126500	14.493800	5.751000
C	8.037400	15.424600	4.280500
C	10.651700	12.083400	5.427700
C	9.497400	12.079000	3.381000
C	9.706000	13.547800	3.856400
C	7.404900	13.136800	3.577600
C	10.380700	9.885700	4.320700
C	7.414100	10.876800	2.552000
C	9.314100	8.020100	5.532900
C	7.509500	7.475600	4.129900
C	8.276100	8.694900	3.533000
C	6.007500	9.257000	3.792200
C	8.051000	5.980100	6.131000
C	5.042000	7.155000	4.662000
C	7.185100	6.198000	8.441400
C	4.888800	5.750000	8.143500
C	5.589600	5.807500	6.750800
C	3.835200	7.380200	6.809200
C	5.848500	5.883700	10.497400
C	2.781500	6.898600	8.998300
C	5.935000	7.784200	12.076100
C	3.649500	8.270400	12.388300
C	3.795100	7.139700	11.323500
C	2.606800	8.943700	10.384900
C	5.379200	9.368200	13.897600
C	2.418000	10.496500	12.300900
C	6.571900	11.499800	13.508500
C	4.829000	13.077900	13.575200
C	4.232200	11.641000	13.668900
C	3.234900	12.788800	11.871300
C	7.242300	13.873200	13.464100
C	4.109400	15.086200	12.191600
O	9.481700	13.940600	11.596700
O	4.159300	15.937900	9.419900
O	11.194400	14.352800	8.628800
O	5.856500	15.949700	6.104600
O	11.260100	11.693500	6.434600
O	6.198300	13.340500	3.480000
O	10.163300	7.921800	6.421400
O	4.948100	9.867400	3.681900
O	8.270200	6.366100	8.992400
O	3.017000	8.215800	6.430200
O	7.151800	7.783200	12.245000
O	1.930700	9.601500	9.596500
O	7.710900	11.029200	13.546300
O	2.450500	13.053800	10.965000
O	11.807000	8.936700	11.300100
N	8.514800	15.876500	10.767300
N	7.378100	14.691900	12.276600
N	6.379600	16.540300	9.785900
N	5.248200	15.565300	11.443500
N	10.284200	15.216500	6.669900
N	9.622100	16.067500	8.615500
N	8.139000	15.829700	5.663300
N	7.469700	16.673100	7.619300
N	10.053900	11.289200	4.476400
N	10.471000	13.396200	5.075300
N	8.067100	11.976700	3.222400
N	8.350600	14.032400	4.043300
N	8.260400	7.163400	5.327600
N	9.272000	8.992700	4.553700
N	6.172800	7.999600	4.344500
N	7.247300	9.693500	3.363300
N	5.962100	6.060500	9.069100
N	6.970900	6.086900	7.080500
N	3.850400	6.753400	8.038600
N	4.888300	6.878500	6.069200
N	5.018100	8.562600	12.757400
N	5.232100	6.990400	11.190400
N	2.966500	9.324700	11.663100
N	3.117800	7.681000	10.164300
N	6.248400	12.833100	13.352900
N	5.403300	10.790800	13.642700
N	4.122600	13.667800	12.463300
N	3.373500	11.564300	12.500400
N	11.390600	9.597900	8.422000
N	10.166800	11.144300	12.037200
N	9.674900	11.818300	9.230800

Title:	2a_aq_CB7_NMR
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/198162
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)	-9715.130	9591.672	4340.456	4216.998
H(2)	3.546	26.911	-0.011	30.446
H(3)	3.561	25.794	0.073	29.428
H(4)	3.342	25.688	0.082	29.111
H(5)	3.297	26.864	-0.016	30.145
H(6)	4.405	25.884	-0.006	30.283
H(7)	4.115	25.866	-0.003	29.979
H(8)	3.835	25.383	-0.007	29.211
H(9)	3.147	26.360	0.145	29.652
H(10)	3.826	25.425	-0.006	29.244
H(11)	3.844	25.645	-0.000	29.489
H(12)	4.047	26.272	0.008	30.326
H(13)	3.698	26.228	0.009	29.934
H(14)	2.714	26.796	0.034	29.544
H(15)	3.621	25.918	0.010	29.548
H(16)	2.950	26.811	0.039	29.799

Factor
Cpu	294353.19
System	12188.95
Elapsed	314280.40

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

NMR Shielding Tensors

Timing

Input file

Charge:	2
Multiplicity:	1