frq_sp_pF_0

Title:	frq_sp_pF_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/5089
Program:	ADF 2019
Author:	Mollfulleda, Rosa
Formula:	C52H36F8N8Ru2
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]

106
frq_sp_pF_0_1
N	0.723740	-1.906750	-1.046760
N	1.546730	-1.329710	1.048760
N	-1.906750	-0.723840	-1.046880
N	-1.329670	-1.546750	1.048650
F	0.031280	-5.730750	-4.985610
F	5.382690	-1.978290	4.983240
F	-5.730380	-0.031540	-4.986100
F	-1.978060	-5.382920	4.982930
C	1.510740	-2.153560	0.000920
H	2.139010	-3.049360	0.000710
C	0.593940	-2.896430	-2.032840
C	0.700900	-2.548090	-3.385960
H	0.967380	-1.527220	-3.650260
C	0.512720	-3.494570	-4.383300
H	0.601020	-3.233800	-5.435020
C	0.222590	-4.798650	-4.011520
C	0.122530	-5.186320	-2.686270
H	-0.109670	-6.218370	-2.435400
C	0.307820	-4.226190	-1.697330
H	0.212200	-4.506440	-0.651110
C	2.522620	-1.543400	2.033860
C	3.869980	-1.727110	1.696750
H	4.164820	-1.733120	0.650200
C	4.837060	-1.878600	2.684560
H	5.886340	-2.010760	2.432450
C	4.439990	-1.840720	4.010270
C	3.115550	-1.668900	4.383630
H	2.841720	-1.662560	5.435710
C	2.160370	-1.523750	3.387450
H	1.109950	-1.426100	3.652650
C	-2.153490	-1.510870	0.000790
H	-3.049210	-2.139260	0.000530
C	-2.896360	-0.594160	-2.033030
C	-4.226240	-0.308410	-1.697660
H	-4.506670	-0.213110	-0.651450
C	-5.186240	-0.123040	-2.686690
H	-6.218350	0.109040	-2.435930
C	-4.798370	-0.222830	-4.011910
C	-3.494200	-0.512690	-4.383580
H	-3.233280	-0.600790	-5.435270
C	-2.547820	-0.700810	-3.386140
H	-1.526820	-0.967020	-3.650340
C	-1.543280	-2.522690	2.033710
C	-1.726580	-3.870080	1.696530
H	-1.732270	-4.164920	0.649960
C	-1.878040	-4.837230	2.684280
H	-2.009910	-5.886530	2.432130
C	-1.840520	-4.440170	4.010010
C	-1.669080	-3.115710	4.383430
H	-1.663020	-2.841890	5.435520
C	-1.523940	-2.160470	3.387300
H	-1.426540	-1.110060	3.652530
Ru	-0.000010	-0.000010	-1.207050
Ru	0.000000	0.000040	1.209210
N	-0.723800	1.906740	-1.046830
N	-1.546740	1.329760	1.048710
N	1.906700	0.723840	-1.046970
N	1.329680	1.546840	1.048530
F	-0.031260	5.730740	-4.985650
F	-5.382700	1.978530	4.983150
F	5.730250	0.031110	-4.986220
F	1.978280	5.383000	4.982790
C	-1.510780	2.153560	0.000850
H	-2.139050	3.049370	0.000610
C	-0.593990	2.896410	-2.032910
C	-0.700980	2.548090	-3.386040
H	-0.967490	1.527220	-3.650350
C	-0.512790	3.494580	-4.383370
H	-0.601130	3.233830	-5.435090
C	-0.222590	4.798630	-4.011570
C	-0.122470	5.186290	-2.686310
H	0.109800	6.218320	-2.435440
C	-0.307810	4.226160	-1.697390
H	-0.212170	4.506390	-0.651160
C	-2.522630	1.543490	2.033790
C	-3.869990	1.727140	1.696670
H	-4.164840	1.733090	0.650110
C	-4.837090	1.878640	2.684470
H	-5.886380	2.010700	2.432360
C	-4.440000	1.840890	4.010190
C	-3.115560	1.669120	4.383550
H	-2.841720	1.662870	5.435630
C	-2.160390	1.523910	3.387390
H	-1.109970	1.426290	3.652580
C	2.153480	1.510900	0.000660
H	3.049230	2.139240	0.000360
C	2.896290	0.594060	-2.033140
C	4.226140	0.308150	-1.697780
H	4.506550	0.212770	-0.651580
C	5.186140	0.122760	-2.686810
H	6.218250	-0.109310	-2.436050
C	4.798270	0.222540	-4.012030
C	3.494130	0.512510	-4.383690
H	3.233210	0.600610	-5.435390
C	2.547770	0.700770	-3.386250
H	1.526800	0.967130	-3.650450
C	1.543350	2.522780	2.033570
C	1.726750	3.870160	1.696390
H	1.732480	4.164990	0.649820
C	1.878250	4.837300	2.684140
H	2.010180	5.886590	2.431990
C	1.840690	4.440250	4.009870
C	1.669160	3.115800	4.383290
H	1.663080	2.841980	5.435380
C	1.523970	2.160570	3.387170
H	1.426490	1.110170	3.652400

MOLECULAR INFO

Charge:	0
Multiplicity:	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	-656.9824	eV
Kinetic Energy	608.7568	eV
Coulomb (Steric+OrbInt) Energy	2.4188	eV
XC Energy	-671.3509	eV
Solvation	-0.5792	eV
Dispersion Energy	-3.5409	eV
Total Bonding Energy	-721.2779	eV

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)


quad-xx	6.37027624
quad-xy	-0.00045273
quad-xz	0.00000000
quad-yy	6.35937154
quad-yz	-0.00000000
quad-zz	-12.72964778

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	20.607731	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.941	39.320	226.022	312.283
	Internal Energy (kcal.mol-1):	0.889	0.889	508.918	510.695
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	223.804	229.765
	G (kJ.mol-1 // kcal.mol-1)				-67843.1 // -16214.9

Timing

Factor
Cpu	58532.52
System	711.44
Elapsed	59426.07

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

Timing