opt_pFRu2_0

Title:	opt_pFRu2_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/5096
Program:	ADF 2019
Author:	Mollfulleda, Rosa
Formula:	C52H36F8N8Ru2
Calculation type:	Single point Quild (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

106
opt_pFRu2_0_1
N	1.153900	1.905200	-0.726500
N	-1.150200	1.775300	-0.999000
N	1.154400	0.727300	1.904300
N	-1.150100	0.998000	1.775800
F	5.572500	5.197600	-0.192300
F	-5.586400	3.434100	-3.865500
F	5.576000	0.194700	5.192800
F	-5.587700	3.859700	3.439300
C	0.001100	2.421200	-1.135400
H	0.000100	3.412700	-1.600900
C	2.259500	2.771000	-0.642100
C	3.503300	2.379900	-1.155400
H	3.591300	1.432300	-1.678400
C	4.619800	3.192500	-1.008600
H	5.587700	2.900200	-1.408300
C	4.478900	4.400700	-0.343800
C	3.266900	4.823600	0.175300
H	3.199300	5.772100	0.702300
C	2.157500	3.999300	0.024700
H	1.205200	4.293700	0.460000
C	-2.258800	2.260000	-1.717300
C	-2.164100	2.521600	-3.090800
H	-1.214100	2.373400	-3.599200
C	-3.278900	2.921700	-3.818900
H	-3.217900	3.113100	-4.887400
C	-4.488000	3.052400	-3.157500
C	-4.621500	2.803300	-1.800400
H	-5.587600	2.924200	-1.316600
C	-3.499900	2.407200	-1.083900
H	-3.582000	2.211600	-0.019100
C	0.001600	1.135100	2.421100
H	0.000800	1.600100	3.412900
C	2.260700	0.643500	2.769300
C	2.160200	-0.024200	3.997200
H	1.208500	-0.460600	4.292100
C	3.270400	-0.174500	4.820400
H	3.204100	-0.702300	5.768600
C	4.481600	0.345900	4.397000
C	4.620900	1.011800	3.189200
H	5.588300	1.412500	2.896300
C	3.503600	1.158200	2.377600
H	3.590300	1.682100	1.430300
C	-2.259000	1.715100	2.261500
C	-2.165000	3.088300	2.525200
H	-1.215400	3.597400	2.377600
C	-3.280200	3.815200	2.926600
H	-3.219800	4.883400	3.119600
C	-4.488900	3.152900	3.056400
C	-4.621700	1.796000	2.805100
H	-5.587500	1.311500	2.925200
C	-3.499800	1.080900	2.407800
H	-3.581300	0.016300	2.210500
Ru	1.245100	0.001000	-0.000000
Ru	-1.236400	-0.000700	-0.000200
N	1.156500	-1.903400	0.726500
N	-1.147900	-1.776600	0.998500
N	1.155800	-0.725500	-1.904400
N	-1.148300	-0.999300	-1.776300
F	5.579800	-5.189500	0.193200
F	-5.582700	-3.441400	3.863800
F	5.576900	-0.187900	-5.192700
F	-5.581500	-3.868300	-3.438700
C	0.004300	-2.421000	1.135200
H	0.004500	-3.412500	1.600800
C	2.263300	-2.767600	0.642400
C	3.506500	-2.374600	1.155500
H	3.593000	-1.426700	1.678300
C	4.624200	-3.185600	1.009000
H	5.591700	-2.891700	1.408400
C	4.485000	-4.394200	0.344400
C	3.273700	-4.818900	-0.174500
H	3.207500	-5.767700	-0.701300
C	2.163000	-3.996300	-0.024100
H	1.211200	-4.292200	-0.459300
C	-2.256000	-2.262900	1.716500
C	-2.161500	-2.523900	3.090200
H	-1.211900	-2.374000	3.598900
C	-3.276000	-2.925500	3.818000
H	-3.215200	-3.116400	4.886500
C	-4.484600	-3.058200	3.156100
C	-4.617900	-2.809800	1.798800
H	-5.583600	-2.932300	1.314600
C	-3.496700	-2.412200	1.082700
H	-3.578600	-2.217100	0.017700
C	0.003700	-1.134900	-2.421400
H	0.003700	-1.600000	-3.413100
C	2.262100	-0.640400	-2.769200
C	2.160800	0.026900	-3.997400
H	1.208600	0.461900	-4.292500
C	3.270900	0.178500	-4.820500
H	3.203900	0.705900	-5.768800
C	4.482700	-0.340200	-4.396900
C	4.622900	-1.005600	-3.188900
H	5.590700	-1.404900	-2.895900
C	3.505700	-1.153300	-2.377300
H	3.593100	-1.676800	-1.429900
C	-2.256000	-1.718200	-2.261900
C	-2.160000	-3.091300	-2.525000
H	-1.209600	-3.599000	-2.377100
C	-3.274100	-3.820100	-2.926100
H	-3.212100	-4.888300	-3.118500
C	-4.483800	-3.159700	-3.056200
C	-4.618600	-1.802900	-2.805600
H	-5.585200	-1.319900	-2.926000
C	-3.497800	-1.085800	-2.408700
H	-3.580900	-0.021300	-2.211900

MOLECULAR INFO

Charge:	0
Multiplicity:	1
Spin polarization:	0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-10
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Timing

Factor
Cpu	3745.65
System	25.15
Elapsed	3777.20

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-656.5470	eV
Kinetic Energy	620.5419	eV
Coulomb (Steric+OrbInt) Energy	-9.3107	eV
XC Energy	-672.6522	eV
Solvation	-0.5035	eV
Dispersion Energy	-3.6113	eV
Total Bonding Energy	-722.0828	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000021346
Orthogonalized Fragments:	0.00078670681672
SCF:	0.00107708866890

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	-43.32987753
quad-xy	-0.03862447
quad-xz	-0.00227254
quad-yy	21.66195356
quad-yz	0.01522805
quad-zz	21.66792397

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	3914.40
System	26.43
Elapsed	3946.28

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing