Ru_KP_OXMe_WAT_1c

Title:	Ru_KP_OXMe_WAT_1c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/254789
Program:	ADF 2019
Author:	Novotny, Jan
Formula:	C16H14N2O8Ru
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Hyperfine or Zeeman Interaction :	== Not Default ==

ATOM INFO

Atomic coordinates [Å]

41
Ru_KP_OXMe_WAT_1c
Ru	0.000000	0.000000	0.000000
O	-0.029900	1.278600	-1.554600
O	-0.013500	-1.292100	-1.544300
O	-0.062100	1.392200	-3.778100
O	-0.045300	-1.423700	-3.766900
O	0.012700	1.293800	1.542300
O	0.030400	-1.276900	1.556600
O	0.038700	1.428900	3.764600
O	0.062500	-1.386800	3.780300
N	2.067400	0.013800	-0.029600
N	-2.067400	-0.014100	0.029300
C	-0.043500	0.765500	-2.735000
C	-0.033900	-0.788700	-2.728800
C	0.030900	0.792200	2.727500
C	0.043000	-0.762000	2.736100
C	2.747400	1.164500	-0.036900
H	2.157400	2.071400	-0.025300
C	4.127500	1.210000	-0.057500
H	4.622900	2.172800	-0.062000
C	4.863200	0.029900	-0.071800
C	6.355600	0.030400	-0.098300
C	4.139700	-1.161300	-0.063100
H	4.645000	-2.119000	-0.072100
C	2.762100	-1.131300	-0.042400
H	2.181400	-2.044300	-0.035500
C	-2.763000	1.127200	0.032400
H	-2.185500	2.042200	0.018200
C	-4.143600	1.154100	0.052400
H	-4.652000	2.110100	0.053900
C	-4.863300	-0.035800	0.070400
C	-6.355600	-0.055500	0.093400
C	-4.123600	-1.217100	0.066700
H	-4.615900	-2.181600	0.079700
C	-2.746500	-1.168500	0.046300
H	-2.153500	-2.073500	0.043200
H	6.755000	1.042800	-0.056700
H	6.721400	-0.448800	-1.009600
H	6.755600	-0.537600	0.744400
H	-6.768000	0.952400	0.086200
H	-6.718100	-0.572900	0.984600
H	-6.745300	-0.597000	-0.771600

MOLECULAR INFO

Charge:	-1
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
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

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-249.2540	eV
Kinetic Energy	323.3200	eV
Coulomb (Steric+OrbInt) Energy	-73.0541	eV
XC Energy	-345.9454	eV
Solvation	-3.6557	eV
Total Bonding Energy	-348.5891	eV

MOs / SFO gross populations

AllHomo/Lumo range:

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
112.08628155	0.73598572	-3.32515829	3.64627086	-0.51895629	-115.73255241

Timing

Factor
Cpu	1203.20
System	8.85
Elapsed	1213.16

Report data

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