2a_aq_NMR

Title:	2a_aq_NMR
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/198164
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
2a_aq_NMR
Pt	-0.867300	1.864500	0.674000
H	-3.550700	3.173100	0.605300
H	-3.777000	3.342400	-1.163400
H	-1.801400	4.482600	1.790700
H	-0.741100	5.613100	0.892800
H	-1.055000	5.894700	-1.612100
H	-2.307800	4.957000	-2.460200
H	-3.043100	7.315100	-2.113200
H	-5.544200	4.570900	0.086000
H	-2.506700	6.843900	2.142800
H	-1.721700	7.779000	-0.041300
H	-4.231300	5.033000	2.163500
H	-4.764800	5.501300	-2.102300
H	-3.436200	8.153600	0.219100
H	-5.233300	6.808900	-0.998400
H	-4.914800	6.535600	1.512600
H	-0.199200	3.855600	-0.782800
H	-1.339700	3.002100	-1.560000
H	-1.992000	0.457000	-1.222900
H	-2.474300	-0.114500	0.242400
H	0.311400	3.822600	1.978100
H	1.435800	3.046400	1.050400
H	-3.194300	1.224200	-0.389300
H	0.954300	2.399200	2.478200
H	-0.872800	0.451100	2.902800
H	0.218700	-0.170300	1.963200
C	-2.119900	4.485300	-0.349100
C	-1.761800	5.201400	0.956900
C	-3.524000	3.883100	-0.236500
C	-2.071700	5.480900	-1.520300
C	-3.086100	6.610100	-1.270400
C	-2.772800	6.335500	1.205000
C	-4.540500	5.012900	0.007900
C	-2.725600	7.333300	0.036900
C	-4.496200	6.008300	-1.162300
C	-4.184300	5.736100	1.317200
O	-0.671600	0.233100	1.971800
N	-2.296400	0.743500	-0.288100
N	-1.109000	3.398600	-0.639900
N	0.619400	2.902200	1.651700

MOLECULAR INFO

Charge:	2
Multiplicity:	1

JOB | SCF Converged

NMR Shielding Tensors

Atom	Paramagnetic (ppm)	Diamagnetic (ppm)	Spin-orbit (ppm)	Total (ppm)
Pt(1)	-9737.418	9592.443	4327.237	4182.261
H(2)	1.070	27.739	0.062	28.871
H(3)	0.776	28.892	-0.023	29.646
H(4)	1.045	27.759	0.064	28.869
H(5)	0.848	28.850	-0.023	29.675
H(6)	1.675	27.901	-0.005	29.571
H(7)	1.698	27.848	-0.006	29.540
H(8)	0.179	29.096	0.136	29.411
H(9)	0.227	28.926	-0.005	29.149
H(10)	0.272	28.876	-0.006	29.141
H(11)	1.184	28.526	0.011	29.721
H(12)	1.065	28.435	-0.003	29.497
H(13)	1.168	28.535	0.009	29.712
H(14)	1.562	28.012	0.031	29.606
H(15)	1.537	28.027	0.032	29.596
H(16)	1.610	27.931	0.008	29.549

Timing

Factor
Cpu	15961.92
System	759.45
Elapsed	16781.93

Input file

Report data

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