Hf6

ATOM INFO

Atomic coordinates [Å]

125
Hf6
Hf	1.981400	-0.294100	-1.905400
Hf	-0.736000	1.863000	-1.905400
Hf	-1.245400	1.568900	1.905400
Hf	-0.736000	-1.863000	1.905400
Hf	1.981400	0.294100	1.905400
Hf	-1.245400	-1.568900	-1.905400
C	2.362700	-4.083900	-1.703900
C	2.355400	4.088100	-1.703900
C	-4.718100	0.004200	1.703900
C	2.355400	-4.088100	1.703900
C	2.362700	4.083900	1.703900
C	-4.718100	-0.004200	-1.703900
C	2.452100	-5.493600	-1.575800
C	3.531500	4.870300	-1.575800
C	-5.983600	-0.623200	1.575800
C	3.531500	-4.870300	1.575800
C	2.452100	5.493600	1.575800
C	-5.983600	0.623200	-1.575800
H	3.428800	-5.948400	-1.407600
H	3.437100	5.943600	-1.407600
H	-6.865800	-0.004800	1.407600
H	3.437100	-5.943600	1.407600
H	3.428800	5.948400	1.407600
H	-6.865800	0.004800	-1.407600
C	4.785200	4.270800	-1.646000
C	-6.091200	2.008700	-1.646000
C	1.306000	6.279500	1.646000
C	-6.091200	-2.008700	1.646000
C	4.785200	-4.270800	1.646000
C	1.306000	-6.279500	-1.646000
H	5.683600	4.880600	-1.539100
H	-7.068600	2.481800	-1.539100
H	1.385000	7.362400	1.539100
H	-7.068600	-2.481800	1.539100
H	5.683600	-4.880600	1.539100
H	1.385000	-7.362400	-1.539100
C	4.915200	2.881700	-1.846000
C	-4.953200	2.815800	-1.846000
C	0.038000	5.697600	1.846000
C	-4.953200	-2.815800	1.846000
C	4.915200	-2.881700	1.846000
C	0.038000	-5.697600	-1.846000
H	5.899200	2.412500	-1.892800
H	-5.038900	3.902600	-1.892800
H	-0.860300	6.315100	1.892800
H	-5.038900	-3.902600	1.892800
H	5.899200	-2.412500	1.892800
H	-0.860300	-6.315100	-1.892800
C	3.771300	2.092600	-1.981100
C	-3.697900	2.219800	-1.981100
C	-0.073400	4.312400	1.981100
C	-3.697900	-2.219800	1.981100
C	3.771300	-2.092600	1.981100
C	-0.073400	-4.312400	-1.981100
C	2.498900	2.707200	-1.913600
C	-3.594000	0.810500	-1.913600
C	1.095000	3.517700	1.913600
C	-3.594000	-0.810500	1.913600
C	2.498900	-2.707200	1.913600
C	1.095000	-3.517700	-1.913600
C	3.557600	-3.284900	-1.584200
C	1.066000	4.723400	-1.584200
C	-4.623600	1.438500	1.584200
C	1.066000	-4.723400	1.584200
C	3.557600	3.284900	1.584200
C	-4.623600	-1.438500	-1.584200
H	4.496500	-3.813500	-1.394800
H	1.054400	5.800900	-1.394800
H	-5.550900	1.987300	1.394800
H	1.054400	-5.800900	1.394800
H	4.496500	3.813500	1.394800
H	-5.550900	-1.987300	-1.394800
N	3.610900	-1.983600	-1.664300
N	-0.087600	4.118900	-1.664300
N	-3.523300	2.135300	1.664300
N	-0.087600	-4.118900	1.664300
N	3.610900	1.983600	1.664300
N	-3.523300	-2.135300	-1.664300
O	0.000000	0.000000	2.368900
O	0.000000	0.000000	-2.368900
O	1.911100	0.000000	0.000000
O	-0.955500	1.655100	0.000000
O	-0.955500	-1.655100	0.000000
O	3.787700	0.744300	-2.184700
O	-2.538400	2.908100	-2.184700
O	-1.249300	3.652400	2.184700
O	-2.538400	-2.908100	2.184700
O	3.787700	-0.744300	2.184700
O	-1.249300	-3.652400	-2.184700
O	0.899200	-2.188100	-2.073500
O	1.445300	1.872800	-2.073500
O	-2.344500	-0.315300	2.073500
O	1.445300	-1.872800	2.073500
O	0.899200	2.188100	2.073500
O	-2.344500	0.315300	-2.073500
O	4.930300	-1.509500	-1.457400
O	-1.157900	5.024500	-1.457400
O	-3.772400	3.515000	1.457400
O	-1.157900	-5.024500	1.457400
O	4.930300	1.509500	1.457400
O	-3.772400	-3.515000	-1.457400
H	4.819700	-0.532900	-1.652000
H	-1.948400	4.440400	-1.652000
H	-2.871300	3.907500	1.652000
H	-1.948400	-4.440400	1.652000
H	4.819700	0.532900	1.652000
H	-2.871300	-3.907500	-1.652000
O	2.127500	-0.365400	-4.236600
O	-0.747300	2.025200	-4.236600
O	-1.380200	1.659800	4.236600
O	-0.747300	-2.025200	4.236600
O	2.127500	0.365400	4.236600
O	-1.380200	-1.659800	-4.236600
H	1.630300	-1.055500	-4.718100
H	0.098900	1.939600	-4.718100
H	-1.729200	0.884100	4.718100
H	0.098900	-1.939600	4.718100
H	1.630300	1.055500	4.718100
H	-1.729200	-0.884100	-4.718100
H	3.005200	-0.325600	-4.664500
H	-1.220600	2.765400	-4.664500
H	-1.784600	2.439800	4.664500
H	-1.220600	-2.765400	4.664500
H	3.005200	0.325600	4.664500
H	-1.784600	-2.439800	-4.664500

Title:	Hf6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216351
Program:	ADF 2019
Author:	Bandeira, Nuno
Formula:	C42H42Hf6N6O29
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc revPBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.53000	Å
Dielectric Constant (EPSL)	32.60000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

Factor
Cpu	77646.22
System	404.11
Elapsed	80000.97

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Timing

Charge:	2
Multiplicity:	1