1a_aq_NMR

Title:	1a_aq_NMR
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/198168
Program:	ADF 2017
Author:	Castro, Abril C.
Formula:	C10H25N3OPt
Calculation type:	Single point NMR (Phase gas)
Method(s):	DFT

ATOM INFO

Atomic coordinates [Å]

40
1a_aq_NMR
Pt	10.970100	10.544900	9.869200
H	7.733000	12.177400	10.748000
H	8.097200	10.443000	10.556200
H	8.638100	10.542100	6.861200
H	7.729100	13.689600	8.705900
H	8.101500	13.015200	7.101900
H	8.605300	9.492300	8.313600
H	5.646000	13.382500	7.364800
H	6.552900	9.184900	6.941600
H	5.645500	10.814500	10.833000
H	6.438100	11.479200	5.949100
H	5.529100	13.111800	9.848300
H	6.432400	8.904500	9.423300
H	4.904900	9.554200	8.795900
H	4.371900	12.029300	9.049700
H	4.908400	11.065400	6.747500
H	11.922700	8.250800	10.710200
H	12.226600	9.381400	11.858000
H	13.184000	9.304200	10.528100
H	10.606700	9.497100	7.534100
H	11.929300	8.791400	8.203100
H	10.126500	12.180000	8.025600
H	11.271600	11.880500	12.116900
H	10.016600	10.959100	12.295000
H	9.781400	12.770600	9.502500
H	12.053600	10.298400	7.554600
C	8.274500	11.589400	8.730000
C	7.608600	11.309300	10.081900
C	8.134300	10.360400	7.825200
C	7.606600	12.803200	8.063200
C	6.115000	11.014500	9.858800
C	6.641400	10.066000	7.593500
C	6.113600	12.507800	7.840100
C	5.970400	9.784100	8.948000
C	5.973100	11.279200	6.927200
C	5.444500	12.228700	9.195700
N	11.440200	9.684600	8.099700
N	12.214300	9.222900	10.846800
N	9.733000	11.913300	8.936400
O	10.490200	11.522200	11.652100

MOLECULAR INFO

Charge:	2
Multiplicity:	1

JOB | SCF Converged

NMR Shielding Tensors

Atom	Paramagnetic (ppm)	Diamagnetic (ppm)	Spin-orbit (ppm)	Total (ppm)
Pt(1)	-9767.666	9592.516	4331.306	4156.157
H(2)	1.130	28.896	-0.019	30.007
H(3)	0.966	27.821	0.033	28.820
H(4)	0.444	29.002	-0.030	29.416
H(5)	1.903	28.072	-0.008	29.967
H(6)	1.438	28.163	0.005	29.606
H(7)	0.776	28.064	0.031	28.871
H(8)	0.224	29.066	0.068	29.358
H(9)	0.267	28.829	-0.007	29.089
H(10)	0.304	28.875	-0.006	29.172
H(11)	0.814	28.664	0.006	29.484
H(12)	0.877	28.718	0.004	29.599
H(13)	0.867	28.367	-0.006	29.228
H(14)	1.244	28.042	0.006	29.292
H(15)	1.581	27.911	0.013	29.506
H(16)	1.311	28.035	0.016	29.362

Timing

Factor
Cpu	28607.61
System	1526.22
Elapsed	30206.80

Input file

Report data

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