3F-m(solid)_2c

Title:	3F-m(solid)_2c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/250883
Program:	ADF 2019
Author:	Castro, Abril C.
Formula:	C18H30F6NiP2
Calculation type:	Single point NMR (Phase gas)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

57
3F-m(solid)_2c
Ni	0.000000	0.000000	1.838800
P	2.218200	0.000000	1.668000
P	-2.218700	0.131700	1.708600
F	0.000000	0.000000	0.000000
F	-0.290100	2.331500	3.866600
F	-0.157500	2.319100	6.542100
F	0.210800	-0.013100	7.888900
F	0.454400	-2.336200	6.515100
F	0.356200	-2.347500	3.831400
C	0.027800	-0.008800	3.730900
C	-0.095400	1.144800	4.483000
C	-0.035300	1.172200	5.865100
C	0.149800	-0.011400	6.555000
C	0.271300	-1.194700	5.849500
C	0.208700	-1.165600	4.467200
C	3.267600	-0.107500	3.190800
C	4.766000	0.029500	2.979400
C	2.854500	-1.312900	0.528100
C	2.720100	-2.718900	1.092400
C	2.734200	1.563700	0.820900
C	2.423700	2.813200	1.630000
C	-2.938000	-1.439000	1.035100
C	-2.847600	-2.602600	2.011700
C	-2.712700	1.404800	0.464200
C	-2.224400	2.797100	0.830100
C	-3.222200	0.512400	3.219500
C	-4.724700	0.600600	3.003000
H	2.886400	0.665700	3.866600
H	3.020900	-1.064200	3.664200
H	5.293200	-0.051600	3.933600
H	5.027200	0.994900	2.536700
H	5.162000	-0.754300	2.328800
H	2.253700	-1.193600	-0.379400
H	3.896600	-1.080800	0.280900
H	3.047500	-3.460200	0.357700
H	1.681900	-2.940700	1.354500
H	3.331600	-2.854900	1.989500
H	3.799500	1.501400	0.574800
H	2.174500	1.561600	-0.119800
H	2.661100	3.707900	1.048500
H	3.008100	2.854200	2.554200
H	1.366000	2.852400	1.905400
H	-3.974500	-1.248200	0.733700
H	-2.356600	-1.640800	0.128800
H	-3.201300	-3.528000	1.547400
H	-3.457000	-2.429700	2.903500
H	-1.816100	-2.763500	2.338600
H	-2.256500	1.069000	-0.472000
H	-3.800500	1.403100	0.344500
H	-2.607100	3.520000	0.106300
H	-1.131000	2.837700	0.842300
H	-2.589700	3.108200	1.813400
H	-2.968800	-0.254200	3.959100
H	-2.825100	1.455400	3.611000
H	-4.986700	1.380100	2.281900
H	-5.227600	0.837000	3.945100
H	-5.143100	-0.344800	2.647500

MOLECULAR INFO

Charge:	0
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-235.7576	eV
Kinetic Energy	309.9635	eV
Coulomb (Steric+OrbInt) Energy	-96.2432	eV
XC Energy	-290.5784	eV
Total Bonding Energy	-314.0428	eV

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
35.68817490	0.63645805	-1.46877634	0.47473412	0.26671367	-36.16290902

Timing

Factor
Cpu	592.66
System	31.01
Elapsed	774.56

JOB | SCF Converged

NMR Shielding Tensors

Atom	Paramagnetic (ppm)	Diamagnetic (ppm)	Spin-orbit (ppm)	Total (ppm)
F(4)	83.283	460.969	3.513	547.765

Report data

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