frq_Ru1pF_0

Title:	frq_Ru1pF_0_4
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/5091
Program:	ADF 2019
Author:	Mollfulleda, Rosa
Formula:	C52H36ClF8N8Ru2
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(2)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

107
frq_Ru1pF_0_4
N	-1.110870	1.814280	-1.087700
N	-1.334640	1.642060	1.213860
N	1.813940	1.110560	-1.087930
N	1.641930	1.334550	1.213560
F	-1.604140	5.390440	-5.289720
F	-4.371630	2.763120	5.701880
F	5.388820	1.606900	-5.290670
F	2.760620	4.373510	5.700820
Cl	0.000000	0.000000	-3.572330
C	-1.593740	2.245050	0.062230
H	-2.222660	3.141660	0.068340
C	-1.243560	2.718530	-2.171420
C	-2.069030	2.424160	-3.259090
H	-2.612290	1.484970	-3.276080
C	-2.197130	3.322870	-4.309310
H	-2.840800	3.111910	-5.159760
C	-1.484270	4.510900	-4.257520
C	-0.659530	4.837930	-3.195370
H	-0.118130	5.780440	-3.190990
C	-0.544740	3.928290	-2.148690
H	0.108280	4.150160	-1.307440
C	-2.110560	1.976670	2.337970
C	-3.508310	2.039980	2.257380
H	-4.001810	1.838870	1.309410
C	-4.273580	2.315560	3.383540
H	-5.358530	2.359540	3.331970
C	-3.626820	2.508960	4.593300
C	-2.247730	2.446670	4.714230
H	-1.776540	2.609570	5.680260
C	-1.493040	2.184380	3.578880
H	-0.409750	2.148540	3.651740
C	2.244860	1.593560	0.061880
H	3.141370	2.222600	0.067810
C	2.717830	1.243750	-2.171980
C	3.926950	0.543860	-2.150750
H	4.148570	-0.110700	-1.310630
C	4.836330	0.659520	-3.197570
H	5.778430	0.117430	-3.194290
C	4.509550	1.486120	-4.258360
C	3.322000	2.199930	-4.308710
H	3.111220	2.845010	-5.158130
C	2.423570	2.070940	-3.258370
H	1.484690	2.614780	-3.274190
C	1.976410	2.110880	2.337520
C	2.037080	3.508760	2.256820
H	1.834670	4.001790	1.308890
C	2.311850	4.274600	3.382800
H	2.353700	5.359640	3.331300
C	2.507120	3.628230	4.592360
C	2.447490	2.248980	4.713510
H	2.611690	1.778510	5.679670
C	2.186070	1.493720	3.578400
H	2.152140	0.410380	3.651450
Ru	0.000000	0.000000	-1.144190
Ru	-0.000000	0.000000	1.205440
N	1.110870	-1.814280	-1.087700
N	1.334640	-1.642060	1.213860
N	-1.813940	-1.110560	-1.087930
N	-1.641930	-1.334550	1.213560
F	1.604140	-5.390440	-5.289720
F	4.371630	-2.763120	5.701880
F	-5.388820	-1.606900	-5.290670
F	-2.760620	-4.373510	5.700820
C	1.593740	-2.245050	0.062230
H	2.222660	-3.141660	0.068340
C	1.243560	-2.718530	-2.171420
C	2.069030	-2.424160	-3.259090
H	2.612290	-1.484970	-3.276080
C	2.197130	-3.322870	-4.309310
H	2.840800	-3.111910	-5.159760
C	1.484270	-4.510900	-4.257520
C	0.659530	-4.837930	-3.195370
H	0.118130	-5.780440	-3.190990
C	0.544740	-3.928290	-2.148690
H	-0.108280	-4.150160	-1.307440
C	2.110560	-1.976670	2.337970
C	3.508310	-2.039980	2.257380
H	4.001810	-1.838870	1.309410
C	4.273580	-2.315560	3.383540
H	5.358530	-2.359540	3.331970
C	3.626820	-2.508960	4.593300
C	2.247730	-2.446670	4.714230
H	1.776540	-2.609570	5.680260
C	1.493040	-2.184380	3.578880
H	0.409750	-2.148540	3.651740
C	-2.244860	-1.593560	0.061880
H	-3.141370	-2.222600	0.067810
C	-2.717830	-1.243750	-2.171980
C	-3.926950	-0.543860	-2.150750
H	-4.148570	0.110700	-1.310630
C	-4.836330	-0.659520	-3.197570
H	-5.778430	-0.117430	-3.194290
C	-4.509550	-1.486120	-4.258360
C	-3.322000	-2.199930	-4.308710
H	-3.111220	-2.845010	-5.158130
C	-2.423570	-2.070940	-3.258370
H	-1.484690	-2.614780	-3.274190
C	-1.976410	-2.110880	2.337520
C	-2.037080	-3.508760	2.256820
H	-1.834670	-4.001790	1.308890
C	-2.311850	-4.274600	3.382800
H	-2.353700	-5.359640	3.331300
C	-2.507120	-3.628230	4.592360
C	-2.447490	-2.248980	4.713510
H	-2.611690	-1.778510	5.679670
C	-2.186070	-1.493720	3.578400
H	-2.152140	-0.410380	3.651450

MOLECULAR INFO

Charge:	0
Multiplicity:	4
Spin polarization:	3

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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-655.0247	eV
Kinetic Energy	606.7632	eV
Coulomb (Steric+OrbInt) Energy	-0.8130	eV
XC Energy	-671.8779	eV
Solvation	-0.7385	eV
Dispersion Energy	-3.8408	eV
Total Bonding Energy	-725.5317	eV

Fit Test

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


Sum-of-Fragments:	0.00000000039414
Orthogonalized Fragments:	0.00075020695672
SCF:	0.00107147194542

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	29.75973659
quad-xy	-0.04329374
quad-xz	-0.00000000
quad-yy	29.75588555
quad-yz	0.00000000
quad-zz	-59.51562214

S**2

	exact	expectation value
Total S2 (S squared)	3.75000	3.76934

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	20.694271	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.032	39.460	219.773	306.265
	Internal Energy (kcal.mol-1):	0.889	0.889	510.725	512.502
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	223.097	229.059
	G (kJ.mol-1 // kcal.mol-1)				-68238.4 // -16309.4

Timing

Factor
Cpu	189710.17
System	3642.76
Elapsed	194652.31

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

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

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

Timing