frq_pFRuCl2_0

Title:	frq_pFRuCl2_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/5092
Program:	ADF 2019
Author:	Mollfulleda, Rosa
Formula:	C52H36Cl2F8N8Ru2
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

108
frq_pFRuCl2_0_1
N	-1.141390	-1.794170	-1.023490
N	1.137380	-1.544100	-1.371090
N	-1.141320	-1.023600	1.794440
N	1.137440	-1.371050	1.544540
F	-5.219040	-5.522640	-1.353940
F	5.234370	-3.025510	-4.785930
F	-5.219450	-1.354390	5.522350
F	5.234740	-4.786180	3.024370
Cl	-3.726500	-0.001150	0.000880
C	-0.001870	-2.184910	-1.567630
H	-0.001560	-3.073930	-2.205510
C	-2.202120	-2.736050	-1.120260
C	-3.295400	-2.513340	-1.957880
H	-3.343790	-1.600960	-2.542990
C	-4.311950	-3.454330	-2.044560
H	-5.166950	-3.304180	-2.698780
C	-4.220340	-4.604180	-1.275020
C	-3.149380	-4.855710	-0.434540
H	-3.113390	-5.770640	0.150800
C	-2.133170	-3.908650	-0.365510
H	-1.283440	-4.073020	0.293410
C	2.200090	-1.935490	-2.230550
C	2.128660	-1.605270	-3.585270
H	1.273370	-1.044980	-3.956420
C	3.149980	-1.967060	-4.457100
H	3.112110	-1.711950	-5.512820
C	4.229240	-2.666030	-3.944790
C	4.323010	-3.018890	-2.607120
H	5.184670	-3.577930	-2.251260
C	3.300710	-2.643610	-1.747020
H	3.351110	-2.900200	-0.694050
C	-0.001840	-1.567760	2.185240
H	-0.001560	-2.205730	3.074200
C	-2.202180	-1.120510	2.736200
C	-2.134120	-0.364660	3.908130
H	-1.284970	0.295120	4.072090
C	-3.150470	-0.433750	4.855040
H	-3.115180	0.152420	5.769470
C	-4.220630	-1.275390	4.604020
C	-4.311340	-2.046010	3.454830
H	-5.165790	-2.701050	3.305050
C	-3.294640	-1.959300	2.514000
H	-3.342380	-2.545130	1.602040
C	2.200170	-2.230600	1.935650
C	2.128990	-3.585120	1.604570
H	1.273840	-3.956030	1.043910
C	3.150430	-4.457010	1.965880
H	3.112780	-5.512570	1.710050
C	4.229510	-3.944960	2.665320
C	4.323030	-2.607510	3.019060
H	5.184550	-2.251870	3.578440
C	3.300620	-1.747330	2.644210
H	3.350830	-0.694510	2.901440
Ru	-1.204000	0.000040	0.000220
Ru	1.195600	0.000350	0.000250
N	-1.142250	1.794240	1.023720
N	1.136460	1.544720	1.371660
N	-1.142310	1.023590	-1.793950
N	1.136400	1.371690	-1.544300
F	-5.220970	5.521690	1.352170
F	5.233240	3.026150	4.786720
F	-5.220840	1.351970	-5.521620
F	5.232960	4.786410	-3.027180
C	-0.002910	2.185300	1.568040
H	-0.002910	3.074350	2.205880
C	-2.203240	2.735880	1.120020
C	-3.296440	2.513300	1.957750
H	-3.344610	1.601160	2.543260
C	-4.313300	3.454010	2.043890
H	-5.168290	3.303930	2.698140
C	-4.222010	4.603480	1.273760
C	-3.151120	4.854880	0.433150
H	-3.115400	5.769500	-0.152690
C	-2.134630	3.908080	0.364620
H	-1.284950	4.072320	-0.294400
C	2.199050	1.936300	2.231210
C	2.128500	1.604240	3.585520
H	1.273930	1.042580	3.956260
C	3.149830	1.965940	4.457380
H	3.112660	1.709420	5.512790
C	4.228120	2.666730	3.945520
C	4.320970	3.021460	2.608290
H	5.181900	3.581850	2.252790
C	3.298690	2.646240	1.748120
H	3.348390	2.904160	0.695440
C	-0.002950	1.567910	-2.184960
H	-0.002920	2.205660	-3.074080
C	-2.203240	1.119820	-2.735640
C	-2.133950	0.365400	-3.908450
H	-1.283790	-0.292890	-4.073120
C	-3.150380	0.433930	-4.855310
H	-3.114130	-0.151170	-5.770380
C	-4.221910	1.273560	-4.603370
C	-4.313890	2.042740	-3.453310
H	-5.169320	2.696320	-3.302860
C	-3.297100	1.956580	-2.512530
H	-3.345750	2.541440	-1.600010
C	2.198970	2.231140	-1.936150
C	2.128180	3.585650	-1.604980
H	1.273450	3.956660	-1.043740
C	3.149440	4.457440	-1.967080
H	3.112070	5.513000	-1.711250
C	4.227930	3.945290	-2.667360
C	4.321020	2.607840	-3.021200
H	5.182090	2.252100	-3.581220
C	3.298810	1.747770	-2.645580
H	3.348710	0.694940	-2.902850
Cl	3.715370	0.001770	0.000170

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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-660.6465	eV
Kinetic Energy	617.8453	eV
Coulomb (Steric+OrbInt) Energy	-5.7550	eV
XC Energy	-674.2794	eV
Solvation	-0.9941	eV
Dispersion Energy	-4.1089	eV
Total Bonding Energy	-727.9386	eV

Fit Test

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


Sum-of-Fragments:	0.00000000056694
Orthogonalized Fragments:	0.00076334539148
SCF:	0.00108328402307

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	-78.75382815
quad-xy	-0.03636335
quad-xz	0.00797961
quad-yy	39.37823094
quad-yz	0.00026002
quad-zz	39.37559720

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	1.00146

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	20.720824	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.120	40.896	233.354	321.370
	Internal Energy (kcal.mol-1):	0.889	0.889	513.104	514.882
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	230.728	236.690
	G (kJ.mol-1 // kcal.mol-1)				-68479.5 // -16367

Timing

Factor
Cpu	76145.64
System	2788.80
Elapsed	79952.24

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