test

ATOM INFO

Atomic coordinates [Å]

83
test
C	-1.643400	3.523400	-1.199700
C	-1.132900	4.452500	-3.206500
C	-2.369300	3.901300	-3.312900
C	-4.942300	3.494500	-1.012900
C	-3.997400	2.664600	-1.893900
C	-6.328200	2.831100	-0.944000
C	-3.880500	1.211600	-1.419300
C	-6.232300	1.372500	-0.470900
C	-5.275500	0.565300	-1.361200
C	0.626400	4.640800	-1.360900
C	1.815800	3.966600	-2.074100
C	0.777500	6.176600	-1.316900
C	2.263200	4.636400	-3.384100
C	1.235200	6.832800	-2.631000
C	2.486500	6.145700	-3.200500
C	-0.108000	-0.959100	0.069200
C	1.175300	-0.144000	-0.322800
C	2.141200	0.061600	0.849800
C	1.929800	-0.663100	-1.543900
C	-0.810200	-1.594900	-1.136100
C	0.090500	-1.997900	1.170200
C	-1.342100	4.283900	2.199400
C	-2.476600	3.217400	2.396400
C	-1.888300	5.613300	1.651000
C	-0.477800	4.547100	3.433900
C	-2.014200	2.030300	3.258200
C	-3.789800	3.771600	2.955900
H	-0.544900	4.985400	-3.939000
H	-3.055600	3.868300	-4.149700
H	-4.492600	3.553100	-0.011000
H	-5.021800	4.515900	-1.419600
H	-4.417300	2.645300	-2.914000
H	-6.980300	3.412100	-0.273700
H	-6.803900	2.857600	-1.942000
H	-3.424400	1.190700	-0.419700
H	-3.225300	0.652200	-2.105500
H	-7.231000	0.907800	-0.464100
H	-5.859000	1.353000	0.566300
H	-5.183200	-0.466600	-0.990000
H	-5.698600	0.495500	-2.380600
H	0.585700	4.286100	-0.326000
H	2.656500	4.014700	-1.360300
H	1.592600	2.899800	-2.208200
H	-0.158800	6.625900	-0.954200
H	1.539800	6.382700	-0.545800
H	3.190400	4.156700	-3.736200
H	1.519900	4.464300	-4.180700
H	1.437000	7.900600	-2.450100
H	0.424000	6.806100	-3.377800
H	3.329300	6.300800	-2.503100
H	2.779500	6.612100	-4.154500
H	-1.797100	-1.958600	-0.818800
H	-0.239400	-2.445300	-1.537500
H	0.457700	-1.538900	2.096100
H	0.803100	-2.775300	0.853300
H	1.293200	-0.676000	-2.437200
H	2.309000	-1.681500	-1.366000
H	2.900600	0.800100	0.558600
H	2.652300	-0.873000	1.124300
H	-2.471000	6.165000	2.404200
H	-1.042500	6.245600	1.345700
H	-1.084900	4.934900	4.267300
H	0.030400	3.631600	3.761900
H	-3.640300	4.200700	3.959100
H	-4.525800	2.958700	3.044400
H	-2.753600	1.222900	3.168000
H	-1.051400	1.643000	2.904300
H	-0.956700	-0.859200	-1.938400
H	-0.869700	-2.485900	1.389800
H	2.792700	-0.012900	-1.746900
H	1.612900	0.448900	1.731200
H	-2.527400	5.439000	0.775100
H	0.291200	5.297900	3.197600
H	-4.212900	4.546700	2.303400
H	-1.921300	2.304200	4.320400
N	-2.677100	3.332200	-2.085900
N	-0.694100	4.216200	-1.910400
B	-0.592800	1.309000	0.046800
B	-1.409900	2.834900	0.316700
O	0.615900	1.176900	-0.643300
O	-1.001700	0.088800	0.578100
O	-0.518400	3.656800	1.194300
O	-2.702400	2.763300	1.048900

Title:	test
Browse item:	https://iochem.udg.edu:443/browse/handle/100/9
Program:	ADF 2009
Author:	Milocco, Francesca
Formula:	C 27 H 48 B 2 N 2 O 4
Calculation type:	Single point NMR (Phase gas)
Method(s):	DFT

Atom	Paramagnetic (ppm)	Diamagnetic (ppm)	Spin-orbit ()	Total (ppm)
B(78)	-125.475	189.525		64.050
B(79)	-86.437	182.747		96.309

Factor
Cpu	2528.95
System	12.25
Elapsed	2546.34

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

NMR Shielding Tensors

Timing

Input file

Charge:
Multiplicity:	1