2a_NMR

Title:	2a_NMR
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/198165
Program:	ADF 2017
Author:	Castro, Abril C.
Formula:	C10H23ClN3Pt
Calculation type:	Single point NMR (Phase gas)
Method(s):	DFT

ATOM INFO

Atomic coordinates [Å]

38
2a_NMR
Pt	-0.857000	1.827900	0.692900
H	-3.537300	3.164700	0.595200
H	-3.776300	3.343400	-1.169300
H	-1.789100	4.469300	1.777600
H	-0.736900	5.608900	0.884600
H	-1.064500	5.906800	-1.616600
H	-2.318700	4.971600	-2.464300
H	-5.541800	4.561900	0.096300
H	-3.060300	7.327100	-2.098600
H	-2.499700	6.829800	2.151200
H	-1.728000	7.780100	-0.031100
H	-4.776100	5.507600	-2.090200
H	-4.218900	5.014200	2.169400
H	-4.909900	6.519100	1.531400
H	-3.442200	8.149200	0.240600
H	-5.242300	6.807200	-0.975500
H	-0.200300	3.852100	-0.788000
H	-1.340700	3.002800	-1.566800
H	-1.988800	0.473900	-1.245400
H	-2.422100	-0.172100	0.205700
H	0.312100	3.793000	2.009300
H	1.449000	2.996900	1.113700
H	-3.188500	1.176200	-0.353600
H	0.900600	2.340500	2.520600
C	-2.116600	4.484700	-0.358700
C	-1.757100	5.195800	0.950300
C	-3.520300	3.881100	-0.241400
C	-2.080100	5.490100	-1.521800
C	-2.768500	6.325900	1.211400
C	-4.539000	5.005800	0.015400
C	-3.095600	6.615500	-1.260800
C	-2.730600	7.331400	0.049500
C	-4.503800	6.009500	-1.148300
C	-4.178300	5.722700	1.327100
N	-2.278900	0.711400	-0.292900
N	-1.111400	3.398700	-0.646900
N	0.613200	2.868300	1.690800
Cl	-0.554600	0.067500	2.168600

MOLECULAR INFO

Charge:	1
Multiplicity:	1

JOB | SCF Converged

NMR Shielding Tensors

Atom	Paramagnetic (ppm)	Diamagnetic (ppm)	Spin-orbit (ppm)	Total (ppm)
Pt(1)	-9219.263	9593.831	4119.220	4493.788
H(2)	0.770	28.021	0.043	28.834
H(3)	0.530	29.156	-0.022	29.664
H(4)	0.824	28.013	0.046	28.883
H(5)	0.603	29.114	-0.024	29.694
H(6)	1.421	28.137	-0.002	29.555
H(7)	1.398	28.159	-0.003	29.554
H(8)	0.208	28.976	-0.005	29.179
H(9)	0.200	29.124	0.091	29.415
H(10)	0.196	28.991	-0.006	29.182
H(11)	1.026	28.684	0.009	29.719
H(12)	0.993	28.706	0.008	29.707
H(13)	1.014	28.492	-0.004	29.502
H(14)	1.510	28.036	0.006	29.553
H(15)	1.516	28.111	0.021	29.647
H(16)	1.544	28.074	0.021	29.639

Timing

Factor
Cpu	12462.02
System	951.45
Elapsed	13566.05

Input file

Report data

Creative Commons License

This HTML file

Creative Commons License