Hf5

ATOM INFO

Atomic coordinates [Å]

161
Hf5
Hf	-3.329800	-0.873700	-1.283600
Hf	-0.882300	3.329100	1.277700
Hf	0.882300	-3.329100	1.277700
Hf	3.329800	0.873700	-1.283600
Hf	0.000000	0.000000	-0.002800
C	-3.921800	-0.386300	1.797000
C	-0.403100	3.918200	-1.806500
C	0.403100	-3.918200	-1.806500
C	3.921800	0.386300	1.797000
C	-5.884100	-0.685400	0.521000
C	-0.707400	5.881400	-0.533700
C	0.707400	-5.881400	-0.533700
C	5.884100	0.685400	0.521000
C	-3.065400	0.187200	-4.321400
C	0.202200	3.078800	4.310800
C	-0.202200	-3.078800	4.310800
C	3.065400	-0.187200	-4.321400
C	-3.363900	1.948500	-2.831700
C	1.951300	3.364800	2.804800
C	-1.951300	-3.364800	2.804800
C	3.363900	-1.948500	-2.831700
O	-3.207100	-1.923900	-3.339900
O	-1.916200	3.213300	3.344500
O	1.916200	-3.213300	3.344500
O	3.207100	1.923900	-3.339900
O	-3.799500	1.252900	-0.674900
O	1.239100	3.796400	0.652800
O	-1.239100	-3.796400	0.652800
O	3.799500	-1.252900	-0.674900
O	-5.498700	-1.101400	-1.753300
O	-1.119300	5.499800	1.742500
O	1.119300	-5.499800	1.742500
O	5.498700	1.101400	-1.753300
O	-2.069900	-0.645100	0.553900
O	-0.659500	2.065500	-0.562800
O	0.659500	-2.065500	-0.562800
O	2.069900	0.645100	0.553900
O	-1.269600	-0.530700	-1.702400
O	-0.520500	1.271500	1.699200
O	0.520500	-1.271500	1.699200
O	1.269600	0.530700	-1.702400
N	-2.961300	-1.124000	-4.408000
N	-1.108400	2.974400	4.408100
N	1.108400	-2.974400	4.408100
N	2.961300	1.124000	-4.408000
N	-3.408800	0.625300	-3.094900
N	0.630400	3.419400	3.080200
N	-0.630400	-3.419400	3.080200
N	3.408800	-0.625300	-3.094900
N	-3.552900	2.246000	-1.567600
N	2.238700	3.546600	1.537500
N	-2.238700	-3.546600	1.537500
N	3.552900	-2.246000	-1.567600
N	-2.622900	-0.303100	1.813100
N	-0.317100	2.619300	-1.821300
N	0.317100	-2.619300	-1.821300
N	2.622900	0.303100	1.813100
N	-4.556600	-0.785800	0.639600
N	-0.805900	4.553700	-0.650700
N	0.805900	-4.553700	-0.650700
N	4.556600	0.785800	0.639600
N	-6.350500	-0.856300	-0.707700
N	-0.878100	6.349600	0.694400
N	0.878100	-6.349600	0.694400
N	6.350500	0.856300	-0.707700
C	-4.713400	0.017000	3.016700
C	0.001100	4.709100	-3.026600
C	-0.001100	-4.709100	-3.026600
C	4.713400	-0.017000	3.016700
H	-4.913800	-0.864900	3.646800
H	-0.879700	4.907000	-3.659000
H	0.879700	-4.907000	-3.659000
H	4.913800	0.864900	3.646800
H	-4.112400	0.717600	3.609800
H	0.704000	4.109000	-3.618000
H	-0.704000	-4.109000	-3.618000
H	4.112400	-0.717600	3.609800
C	-6.057900	0.632300	2.596800
C	0.612500	6.055700	-2.607700
C	-0.612500	-6.055700	-2.607700
C	6.057900	-0.632300	2.596800
H	-6.672200	0.841700	3.482700
H	0.822000	6.669200	-3.494200
H	-0.822000	-6.669200	-3.494200
H	6.672200	-0.841700	3.482700
C	-6.797200	-0.343300	1.663200
C	-0.366600	6.793800	-1.677000
C	0.366600	-6.793800	-1.677000
C	6.797200	0.343300	1.663200
H	-7.736900	0.081700	1.286000
H	0.055100	7.735400	-1.300800
H	-0.055100	-7.735400	-1.300800
H	7.736900	-0.081700	1.286000
H	-7.045700	-1.266300	2.213200
H	-1.289500	7.038600	-2.228800
H	1.289500	-7.038600	-2.228800
H	7.045700	1.266300	2.213200
H	-5.886600	1.584200	2.071900
H	1.564000	5.887800	-2.080900
H	-1.564000	-5.887800	-2.080900
H	5.886600	-1.584200	2.071900
C	-2.179600	2.414700	-4.948500
C	2.430200	2.184700	4.921600
C	-2.430200	-2.184700	4.921600
C	2.179600	-2.414700	-4.948500
H	-1.193800	2.231600	-4.498100
H	2.237200	1.198100	4.477200
H	-2.237200	-1.198100	4.477200
H	1.193800	-2.231600	-4.498100
H	-2.057300	3.129400	-5.772100
H	3.151900	2.061700	5.739200
H	-3.151900	-2.061700	5.739200
H	2.057300	-3.129400	-5.772100
C	-2.766800	1.094500	-5.480500
C	1.118200	2.781300	5.463300
C	-1.118200	-2.781300	5.463300
C	2.766800	-1.094500	-5.480500
H	-2.082400	0.598300	-6.182300
H	0.625100	2.102500	6.172600
H	-0.625100	-2.102500	6.172600
H	2.082400	-0.598300	-6.182300
H	-3.704300	1.299200	-6.023900
H	1.332900	3.720200	6.000400
H	-1.332900	-3.720200	6.000400
H	3.704300	-1.299200	-6.023900
C	-3.122000	2.990100	-3.879200
C	3.001100	3.119500	3.843400
C	-3.001100	-3.119500	3.843400
C	3.122000	-2.990100	-3.879200
H	-4.088300	3.253700	-4.341300
H	3.275800	4.085500	4.299900
H	-3.275800	-4.085500	4.299900
H	4.088300	-3.253700	-4.341300
H	-2.723200	3.899600	-3.416800
H	3.903300	2.712900	3.373400
H	-3.903300	-2.712900	3.373400
H	2.723200	-3.899600	-3.416800
H	-7.344000	-0.823400	-0.926800
H	-0.845900	7.343600	0.911300
H	0.845900	-7.343600	0.911300
H	7.344000	0.823400	-0.926800
H	-1.282500	0.809700	2.144100
H	0.804000	1.289900	-2.148200
H	-0.804000	-1.289900	-2.148200
H	1.282500	-0.809700	2.144100
H	-3.332300	3.146400	-1.118300
H	3.131100	3.314600	1.074100
H	-3.131100	-3.314600	1.074100
H	3.332300	-3.146400	-1.118300
H	-2.698800	-1.586600	-5.277700
H	-1.563900	2.712800	5.281800
H	1.563900	-2.712800	5.281800
H	2.698800	1.586600	-5.277700
O	-3.291400	-2.891100	-0.889700
O	-2.897000	3.271000	0.899200
O	2.897000	-3.271000	0.899200
O	3.291400	2.891100	-0.889700
H	-2.374600	-3.227300	-0.764200
H	-3.227000	2.360000	0.721300
H	3.227000	-2.360000	0.721300
H	2.374600	3.227300	-0.764200

Title:	Hf5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216350
Program:	ADF 2019
Author:	Bandeira, Nuno
Formula:	C40H68Hf5N24O24
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	355544.37
System	976.69
Elapsed	407953.17

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:	0
Multiplicity:	1