frq_Ru1pF_0

Title:	frq_Ru1pF_0_2
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/5090
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_2
N	1.527400	1.483290	-1.091550
N	1.288010	1.678290	1.207950
N	1.483290	-1.527400	-1.091550
N	1.678290	-1.288010	1.207950
F	4.947150	2.695050	-5.278720
F	1.852160	4.860020	5.702810
F	2.695050	-4.947150	-5.278720
F	4.860020	-1.852160	5.702810
Cl	0.000000	-0.000000	-3.576140
C	1.832310	2.054500	0.058430
H	2.573380	2.860870	0.066790
C	2.390880	1.801740	-2.169750
C	1.931460	2.523260	-3.274480
H	0.895130	2.843510	-3.307790
C	2.789920	2.829890	-4.321660
H	2.448960	3.395340	-5.185490
C	4.106870	2.401120	-4.249890
C	4.598210	1.688700	-3.169520
H	5.637700	1.371490	-3.148310
C	3.726260	1.391350	-2.126610
H	4.079390	0.817510	-1.272500
C	1.472060	2.499700	2.333920
C	1.285200	3.887240	2.257300
H	0.998040	4.340580	1.311360
C	1.422050	4.687250	3.385220
H	1.270750	5.762680	3.335610
C	1.731380	4.084170	4.593750
C	1.916390	2.715390	4.710780
H	2.164900	2.278330	5.674720
C	1.789040	1.928060	3.574340
H	1.950300	0.856110	3.646030
C	2.054500	-1.832310	0.058430
H	2.860870	-2.573380	0.066790
C	1.801740	-2.390880	-2.169750
C	1.391350	-3.726260	-2.126610
H	0.817510	-4.079390	-1.272500
C	1.688700	-4.598210	-3.169520
H	1.371490	-5.637700	-3.148310
C	2.401120	-4.106870	-4.249890
C	2.829890	-2.789920	-4.321660
H	3.395340	-2.448960	-5.185490
C	2.523260	-1.931460	-3.274480
H	2.843510	-0.895130	-3.307790
C	2.499700	-1.472060	2.333920
C	3.887240	-1.285200	2.257300
H	4.340580	-0.998040	1.311360
C	4.687250	-1.422050	3.385220
H	5.762680	-1.270750	3.335610
C	4.084170	-1.731380	4.593750
C	2.715390	-1.916390	4.710780
H	2.278330	-2.164900	5.674720
C	1.928060	-1.789040	3.574340
H	0.856110	-1.950300	3.646030
Ru	-0.000000	0.000000	-1.151830
Ru	-0.000000	0.000000	1.199920
N	-1.527400	-1.483290	-1.091550
N	-1.288010	-1.678290	1.207950
N	-1.483290	1.527400	-1.091550
N	-1.678290	1.288010	1.207950
F	-4.947150	-2.695050	-5.278720
F	-1.852160	-4.860020	5.702810
F	-2.695050	4.947150	-5.278720
F	-4.860020	1.852160	5.702810
C	-1.832310	-2.054500	0.058430
H	-2.573380	-2.860870	0.066790
C	-2.390880	-1.801740	-2.169750
C	-1.931460	-2.523260	-3.274480
H	-0.895130	-2.843510	-3.307790
C	-2.789920	-2.829890	-4.321660
H	-2.448960	-3.395340	-5.185490
C	-4.106870	-2.401120	-4.249890
C	-4.598210	-1.688700	-3.169520
H	-5.637700	-1.371490	-3.148310
C	-3.726260	-1.391350	-2.126610
H	-4.079390	-0.817510	-1.272500
C	-1.472060	-2.499700	2.333920
C	-1.285200	-3.887240	2.257300
H	-0.998040	-4.340580	1.311360
C	-1.422050	-4.687250	3.385220
H	-1.270750	-5.762680	3.335610
C	-1.731380	-4.084170	4.593750
C	-1.916390	-2.715390	4.710780
H	-2.164900	-2.278330	5.674720
C	-1.789040	-1.928060	3.574340
H	-1.950300	-0.856110	3.646030
C	-2.054500	1.832310	0.058430
H	-2.860870	2.573380	0.066790
C	-1.801740	2.390880	-2.169750
C	-1.391350	3.726260	-2.126610
H	-0.817510	4.079390	-1.272500
C	-1.688700	4.598210	-3.169520
H	-1.371490	5.637700	-3.148310
C	-2.401120	4.106870	-4.249890
C	-2.829890	2.789920	-4.321660
H	-3.395340	2.448960	-5.185490
C	-2.523260	1.931460	-3.274480
H	-2.843510	0.895130	-3.307790
C	-2.499700	1.472060	2.333920
C	-3.887240	1.285200	2.257300
H	-4.340580	0.998040	1.311360
C	-4.687250	1.422050	3.385220
H	-5.762680	1.270750	3.335610
C	-4.084170	1.731380	4.593750
C	-2.715390	1.916390	4.710780
H	-2.278330	2.164900	5.674720
C	-1.928060	1.789040	3.574340
H	-0.856110	1.950300	3.646030

MOLECULAR INFO

Charge:	0
Multiplicity:	2
Spin polarization:	1

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	-654.7232	eV
Kinetic Energy	602.7861	eV
Coulomb (Steric+OrbInt) Energy	2.3562	eV
XC Energy	-671.0795	eV
Solvation	-0.7271	eV
Dispersion Energy	-3.8200	eV
Total Bonding Energy	-725.2076	eV

Fit Test

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


Sum-of-Fragments:	0.00000000039407
Orthogonalized Fragments:	0.00077676687069
SCF:	0.00106645809776

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	29.24223258
quad-xy	-0.00137193
quad-xz	-0.00000000
quad-yy	29.24159324
quad-yz	-0.00000000
quad-zz	-58.48382582

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	1.75603

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	20.689935	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.032	39.468	225.403	311.904
	Internal Energy (kcal.mol-1):	0.889	0.889	511.176	512.953
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	225.098	231.059
	G (kJ.mol-1 // kcal.mol-1)				-68212.3 // -16303.1

Timing

Factor
Cpu	46827.12
System	1609.82
Elapsed	49181.37

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