Ru_KP_Me_WAT_1c

Title:	Ru_KP_Me_WAT_1c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/254791
Program:	ADF 2019
Author:	Novotny, Jan
Formula:	C12H14Cl4N2Ru
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]

33
Ru_KP_Me_WAT_1c
Ru	0.000000	0.000000	0.000000
Cl	0.028000	2.058600	1.147200
Cl	0.023700	-1.127700	2.070000
Cl	-0.027400	-2.059300	-1.146700
Cl	-0.024300	1.126700	-2.070700
N	2.086600	-0.010200	-0.028700
N	-2.086800	0.011500	0.031700
C	2.778100	-1.114600	0.280100
C	4.157300	-1.157500	0.273800
C	4.890900	-0.022600	-0.060800
C	4.160500	1.115800	-0.383600
C	2.779600	1.085800	-0.356600
C	-2.777800	1.114500	-0.277400
C	-4.158300	1.158300	-0.266100
C	-4.890900	0.027200	0.078200
C	-4.159700	-1.114400	0.393500
C	-2.780200	-1.085400	0.360700
H	2.190900	-1.984100	0.536300
H	4.654700	-2.084900	0.530600
C	6.384200	-0.026400	-0.053600
H	4.660400	2.035800	-0.661100
H	2.195100	1.959600	-0.604500
H	-2.191600	1.982200	-0.542400
H	-4.656300	2.083000	-0.531000
C	-6.383200	0.040900	0.129400
H	-4.659000	-2.036500	0.664900
H	-2.195000	-1.960900	0.600700
H	-6.795300	0.828800	-0.500900
H	-6.797900	-0.918000	-0.183700
H	-6.722500	0.223600	1.153100
H	6.787100	0.807500	-0.627800
H	6.756200	0.062100	0.971100
H	6.777200	-0.959400	-0.460100

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	-162.3746	eV
Kinetic Energy	233.0322	eV
Coulomb (Steric+OrbInt) Energy	-73.5355	eV
XC Energy	-239.4396	eV
Solvation	-3.1007	eV
Total Bonding Energy	-245.4181	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
70.03008390	-0.70856632	-1.71139046	-24.59610192	-6.57369666	-45.43398197

Timing

Factor
Cpu	471.60
System	4.75
Elapsed	476.91

Report data

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