frq_sp_Ru1_0

Title:	frq_sp_Ru1_0_4
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/5087
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_sp_Ru1_0_4
N	2.057440	0.538120	0.925840
N	2.083660	-0.477490	-1.147350
N	-0.539430	2.057090	0.925670
N	0.476060	2.083830	-1.147600
F	4.954770	2.951620	4.983040
F	4.822070	-3.022920	-5.227500
F	-2.947200	4.954580	4.986060
F	3.018200	4.825450	-5.227450
Cl	-0.000000	-0.000000	3.483420
C	2.722040	0.026300	-0.093860
H	3.817360	0.039360	-0.086180
C	2.810640	1.141510	1.963920
C	3.316920	0.382380	3.021720
H	3.126170	-0.686310	3.048830
C	4.044860	0.985420	4.039390
H	4.448220	0.407310	4.867080
C	4.247400	2.355460	3.985510
C	3.760560	3.139640	2.953600
H	3.945410	4.210710	2.944430
C	3.039600	2.517920	1.939640
H	2.644850	3.108010	1.118430
C	2.810980	-1.107000	-2.167490
C	3.773140	-2.086170	-1.886080
H	3.973420	-2.367820	-0.856060
C	4.459790	-2.726790	-2.910380
H	5.202470	-3.491850	-2.698500
C	4.163790	-2.388730	-4.220120
C	3.218890	-1.426750	-4.540760
H	3.024470	-1.177240	-5.580860
C	2.550750	-0.785470	-3.507490
H	1.840460	0.005380	-3.739140
C	-0.029450	2.721920	-0.094770
H	-0.046130	3.817170	-0.088650
C	-1.141510	2.810240	1.964500
C	-2.518420	3.036580	1.943750
H	-3.110010	2.639920	1.124550
C	-3.138690	3.757300	2.958750
H	-4.210180	3.939820	2.952560
C	-2.352510	4.247030	3.987780
C	-0.981920	4.047200	4.038050
H	-0.402280	4.452630	4.863660
C	-0.380350	3.319180	3.019560
H	0.688790	3.130450	3.043880
C	1.104570	2.811860	-2.167770
C	2.080270	3.777400	-1.886100
H	2.359650	3.979860	-0.855850
C	2.719830	4.465150	-2.910320
H	3.481940	5.210800	-2.698250
C	2.384510	4.166520	-4.220190
C	1.425680	3.218490	-4.541060
H	1.177870	3.022400	-5.581260
C	0.785180	2.549380	-3.507930
H	-0.003400	1.836440	-3.739890
Ru	-0.000000	0.000000	1.064580
Ru	0.000000	0.000000	-1.249680
N	-2.057440	-0.538120	0.925840
N	-2.083660	0.477490	-1.147350
N	0.539430	-2.057090	0.925670
N	-0.476060	-2.083830	-1.147600
F	-4.954770	-2.951620	4.983040
F	-4.822070	3.022920	-5.227500
F	2.947200	-4.954580	4.986060
F	-3.018200	-4.825450	-5.227450
C	-2.722040	-0.026300	-0.093860
H	-3.817360	-0.039360	-0.086180
C	-2.810640	-1.141510	1.963920
C	-3.316920	-0.382380	3.021720
H	-3.126170	0.686310	3.048830
C	-4.044860	-0.985420	4.039390
H	-4.448220	-0.407310	4.867080
C	-4.247400	-2.355460	3.985510
C	-3.760560	-3.139640	2.953600
H	-3.945410	-4.210710	2.944430
C	-3.039600	-2.517920	1.939640
H	-2.644850	-3.108010	1.118430
C	-2.810980	1.107000	-2.167490
C	-3.773140	2.086170	-1.886080
H	-3.973420	2.367820	-0.856060
C	-4.459790	2.726790	-2.910380
H	-5.202470	3.491850	-2.698500
C	-4.163790	2.388730	-4.220120
C	-3.218890	1.426750	-4.540760
H	-3.024470	1.177240	-5.580860
C	-2.550750	0.785470	-3.507490
H	-1.840460	-0.005380	-3.739140
C	0.029450	-2.721920	-0.094770
H	0.046130	-3.817170	-0.088650
C	1.141510	-2.810240	1.964500
C	2.518420	-3.036580	1.943750
H	3.110010	-2.639920	1.124550
C	3.138690	-3.757300	2.958750
H	4.210180	-3.939820	2.952560
C	2.352510	-4.247030	3.987780
C	0.981920	-4.047200	4.038050
H	0.402280	-4.452630	4.863660
C	0.380350	-3.319180	3.019560
H	-0.688790	-3.130450	3.043880
C	-1.104570	-2.811860	-2.167770
C	-2.080270	-3.777400	-1.886100
H	-2.359650	-3.979860	-0.855850
C	-2.719830	-4.465150	-2.910320
H	-3.481940	-5.210800	-2.698250
C	-2.384510	-4.166520	-4.220190
C	-1.425680	-3.218490	-4.541060
H	-1.177870	-3.022400	-5.581260
C	-0.785180	-2.549380	-3.507930
H	0.003400	-1.836440	-3.739890

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	-654.8853	eV
Kinetic Energy	603.3502	eV
Coulomb (Steric+OrbInt) Energy	2.6396	eV
XC Energy	-671.3202	eV
Solvation	-0.8097	eV
Dispersion Energy	-3.8649	eV
Total Bonding Energy	-724.8904	eV

Fit Test

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


Sum-of-Fragments:	0.00000000039404
Orthogonalized Fragments:	0.00080421523000
SCF:	0.00108207092317

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	22.17384937
quad-xy	-0.02372753
quad-xz	0.00000000
quad-yy	22.25090805
quad-yz	0.00000000
quad-zz	-44.42475742

S**2

	exact	expectation value
Total S2 (S squared)	3.75000	3.76737

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	20.661873	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.032	39.442	223.409	309.883
	Internal Energy (kcal.mol-1):	0.889	0.889	510.213	511.991
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	223.843	229.805
	G (kJ.mol-1 // kcal.mol-1)				-68183.2 // -16296.2

Timing

Factor
Cpu	59600.84
System	1487.10
Elapsed	62144.81

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