/Ru(tda)_py2/anchoring 4H_O-Ru

ATOM INFO

Atomic coordinates [Å] (optimized)

248
/Ru(tda)_py2/anchoring 4H_O-Ru_py
C	3.413082	2.534031	-2.856237
C	-2.708228	2.489958	-3.599144
C	-2.686335	2.490115	-13.603109
C	4.645808	2.542909	-7.850147
C	9.533766	2.578106	0.686166
C	3.413082	2.534034	-11.414768
C	7.109040	2.560646	-7.859229
C	8.338489	2.569498	-7.151909
C	-0.285003	2.507406	9.289131
C	9.534381	2.578109	3.599138
C	4.638326	2.542856	-13.567030
C	7.105350	2.560619	3.571468
C	5.868697	2.551721	1.429624
C	7.104490	2.560618	0.714367
C	3.413082	2.534034	-14.248847
C	5.869089	2.551718	-2.856098
C	2.187838	2.525212	13.567031
C	7.104490	2.560618	-0.714367
C	-1.507817	2.498605	1.422286
C	7.106549	2.560627	5.000330
H	-3.668753	2.483041	-5.482774
H	-3.670456	2.483028	7.379854
C	0.954405	2.516330	7.141725
C	5.857935	2.551638	-14.256084
C	0.955763	2.516340	5.714636
C	3.413082	2.534044	1.429466
C	0.689694	-0.877457	0.000108
O	4.119172	-8.132762	1.141417
C	4.586257	-4.127477	4.243798
H	5.178233	-3.441352	4.850350
H	7.180260	-8.472596	0.000054
H	2.797807	-7.016810	-4.333411
H	9.152842	-6.920054	0.000077
C	4.534605	-7.794516	-0.000046
C	6.273962	-3.253443	-0.000042
C	7.152111	-2.169696	-0.000008
C	6.632339	-0.874864	0.000079
C	2.069938	-0.672258	0.000187
H	4.836039	0.327379	-0.000013
H	-0.900498	-2.370235	-0.000018
C	3.121152	-5.777996	2.617937
C	4.403704	-3.855867	2.894582
C	4.586341	-4.127562	-4.243794
C	8.133554	-6.530405	0.000081
C	7.911177	-5.152899	0.000074
N	3.695070	-4.676455	2.081490
H	2.797968	-7.016870	4.333385
Ru	3.668079	-4.497403	-0.000040
N	2.386567	-3.022220	-0.000051
C	6.603183	-4.680998	0.000009
H	4.842460	-2.967740	2.444795
C	4.018424	-5.278973	-4.789851
C	5.250586	-0.672794	0.000166
H	8.746820	-4.454538	0.000051
H	0.014225	-0.023473	0.000014
C	0.172827	-2.179325	-0.000003
N	5.522350	-5.540142	-0.000009
H	7.308330	-0.021495	0.000001
C	4.394113	-1.765266	0.000101
O	4.119059	-8.132586	-1.141439
H	8.230130	-2.325393	-0.000013
C	1.060156	-3.248875	-0.000080
C	3.121039	-5.777952	-2.617964
C	5.742040	-6.871253	0.000006
C	2.928375	-1.765401	0.000105
C	7.044305	-7.390993	0.000049
N	4.930725	-3.033287	-0.000037
C	0.711167	-4.730460	-0.000014
H	2.482879	0.327705	0.000015
O	-0.485316	-5.067046	0.000038
H	2.559865	-6.404736	1.931366
C	4.018418	-5.278925	4.789863
H	2.559680	-6.404639	-1.931401
C	3.265510	-6.105601	-3.959298
C	3.265603	-6.105623	3.959288
H	5.178368	-3.441481	-4.850348
O	1.728730	-5.546192	0.000056
H	4.842576	-2.967818	-2.444818
C	4.403774	-3.855922	-2.894596
N	3.695049	-4.676465	-2.081535
H	4.163431	-5.527502	-5.842385
H	4.163419	-5.527456	5.842399
C	2.187838	2.525212	-13.567031
H	10.498492	2.585052	-11.706311
C	0.954405	2.516330	-7.141725
C	3.413082	2.534034	11.414768
C	9.535039	2.578114	-4.972039
H	-1.468965	2.498881	-15.379714
C	4.644310	2.542897	3.569246
H	10.496547	2.585038	-9.777589
H	10.493351	2.585014	-1.197199
H	10.493351	2.585014	1.197199
H	10.493882	2.585018	-3.087934
C	5.870294	2.551727	-11.423624
H	10.496612	2.585038	7.379846
H	-3.670389	2.483029	9.777596
C	-0.276858	2.507464	12.143319
C	9.532348	2.578095	-12.205791
C	-1.518413	2.498524	-11.455139
H	10.455490	2.584743	14.152423
C	2.179385	2.525150	-9.282149
C	8.312704	2.569314	-14.288351
C	8.336420	2.569483	-5.708777
C	5.870398	2.551726	-5.714631
C	9.534381	2.578109	-3.599138
H	10.498492	2.585052	11.706311
C	2.182328	2.525202	0.716058
C	3.413082	2.534032	-5.713207
C	5.857935	2.551638	14.256084
C	8.336420	2.569483	5.708777
C	5.870398	2.551726	5.714631
H	10.496612	2.585038	-7.379846
C	4.646778	2.542917	9.282147
C	9.536326	2.578123	7.889862
C	3.413082	2.534033	-7.138704
H	-3.670456	2.483028	-7.379854
C	2.179385	2.525150	9.282149
C	-2.708884	2.489953	-4.972046
H	-3.670389	2.483029	-9.777596
C	-1.486542	2.498754	-14.288356
C	2.181852	2.525168	-3.569250
C	0.968228	2.516430	-14.256087
C	9.532348	2.578095	12.205791
C	-2.708884	2.489953	4.972046
H	10.493882	2.585018	3.087934
C	7.105350	2.560619	-3.571468
C	-0.282879	2.507421	7.859235
C	-1.486542	2.498754	14.288356
C	2.181113	2.525162	5.001385
C	-0.285003	2.507406	-9.289131
H	10.496547	2.585038	9.777589
C	0.957457	2.516363	-1.429630
C	9.535039	2.578114	4.972039
C	4.644310	2.542897	-3.569246
C	-0.260237	2.507584	13.581131
C	-0.280391	2.507439	5.000337
C	3.413082	2.534034	-9.989847
C	5.871756	2.551737	-7.141720
C	4.643765	2.542895	-12.123668
C	9.512496	2.577953	-13.603103
C	4.643830	2.542919	-0.716055
C	2.182398	2.525172	-12.123670
C	3.413082	2.534032	5.713207
C	7.111165	2.560661	9.289125
C	0.955869	2.516341	11.423627
C	-0.260237	2.507584	-13.581131
H	0.974923	2.516478	-15.348063
C	8.344574	2.569543	-11.455133
C	9.536326	2.578123	-7.889862
C	2.180354	2.525157	7.850149
C	8.341450	2.569520	10.002646
C	9.512496	2.577953	13.603103
C	5.869089	2.551718	2.856098
C	-1.510263	2.498583	-5.708785
C	-2.686335	2.490115	13.603109
H	5.851240	2.551590	-15.348060
C	-2.710626	2.489940	-9.265568
C	0.968228	2.516430	14.256087
C	4.643830	2.542919	0.716055
C	8.341450	2.569520	-10.002646
C	-1.512330	2.498568	7.151916
C	-1.515290	2.498547	-10.002652
C	4.646778	2.542917	-9.282147
C	7.103020	2.560603	-12.143315
C	0.955869	2.516341	-11.423627
C	5.868697	2.551721	-1.429624
C	7.103020	2.560603	12.143315
H	-3.672333	2.483015	11.706318
C	-0.280391	2.507439	-5.000337
H	-3.629330	2.483325	14.152429
C	-1.510263	2.498583	5.708785
C	5.870294	2.551727	11.423624
C	-2.710626	2.489940	9.265568
C	-0.279194	2.507449	-3.571475
C	3.413082	2.534044	-1.429466
C	-2.706187	2.489972	12.205797
C	8.333967	2.569467	-1.422282
H	3.413082	2.534034	-15.340809
C	-0.276858	2.507464	-12.143319
C	4.645049	2.542903	-5.001381
C	-2.710169	2.489943	7.889869
H	10.494907	2.585025	5.482767
C	0.955763	2.516340	-5.714636
C	4.638326	2.542856	13.567030
C	2.181852	2.525168	3.569250
H	8.295126	2.569187	-15.379709
C	9.533766	2.578106	-0.686166
C	3.413082	2.534034	9.989847
C	-2.707618	2.489964	0.686167
C	7.111165	2.560661	-9.289125
C	8.344574	2.569543	11.455133
C	-1.507817	2.498605	-1.422286
C	-1.518413	2.498524	11.455139
C	4.643765	2.542895	12.123668
C	7.086399	2.560484	13.581127
C	8.312704	2.569314	14.288351
C	-1.508398	2.498599	2.863268
C	2.182328	2.525202	-0.716058
C	4.645808	2.542909	7.850147
C	2.180354	2.525157	-7.850149
C	0.957069	2.516352	-2.856105
C	0.955288	2.516336	9.994530
H	-3.672333	2.483015	-11.706318
C	2.181113	2.525162	-5.001385
C	4.645049	2.542903	5.001381
C	7.086399	2.560484	-13.581127
C	3.413082	2.534033	7.138704
C	-0.279194	2.507449	3.571475
C	3.413082	2.534034	14.248847
C	7.109040	2.560646	7.859229
C	-2.707618	2.489964	-0.686167
C	-2.708228	2.489958	3.599144
C	8.333967	2.569467	1.422282
C	-1.508398	2.498599	-2.863268
H	10.494907	2.585025	-5.482767
C	-0.278340	2.507463	0.714369
H	-3.629330	2.483325	-14.152429
H	0.974923	2.516478	15.348063
H	10.455490	2.584743	-14.152423
C	9.536785	2.578127	-9.265561
C	7.106549	2.560627	-5.000330
H	3.413082	2.534034	15.340809
C	5.871756	2.551737	7.141720
C	-1.512330	2.498568	-7.151916
C	-1.515290	2.498547	10.002652
H	5.851240	2.551590	15.348060
C	8.334550	2.569470	-2.863262
C	-0.282879	2.507421	-7.859235
H	-1.468965	2.498881	15.379714
H	8.295126	2.569187	15.379709
C	0.957069	2.516352	2.856105
C	2.182398	2.525172	12.123670
H	-3.667203	2.483054	1.197201
C	0.955288	2.516336	-9.994530
C	3.413082	2.534031	2.856237
C	-0.278340	2.507463	-0.714369
H	-3.667203	2.483054	-1.197201
C	-2.710169	2.489943	-7.889869
C	5.870874	2.551731	9.994526
H	-3.667732	2.483049	3.087939
C	0.957457	2.516363	1.429630
H	-3.668753	2.483041	5.482774
C	9.536785	2.578127	9.265561
C	8.338489	2.569498	7.151909
C	8.334550	2.569470	2.863262
C	5.870874	2.551731	-9.994526
C	-2.706187	2.489972	-12.205797
H	-3.667732	2.483049	-3.087939

Title:	/Ru(tda)_py2/anchoring 4H_O-Ru_py
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/97305
Program:	AMS 2021.101
Author:	Nicaso, Marco
Formula:	C181H57N5O4Ru
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Solvent name:	Water
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000
COSMO surface area:	5867.03236987
COSMO surface volume:	16614.75136144

Type	Value	Units
Electrostatic Energy	-1948.880553	eV
Kinetic Energy	1568.669952	eV
Coulomb (Steric+OrbInt) Energy	312.591784	eV
XC Energy	-1814.655768	eV
Solvation	-4.647571	eV
Dispersion Energy	-11.959001	eV
Total Bonding Energy	-1898.881153	eV


Sum-of-Fragments:	0.00000000053894
Orthogonalized Fragments:	0.00094747109193
SCF:	0.00251955515217

Factor
Cpu	92801.00370000
System	658.98518400
Elapsed	95682.95840311

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Timing

Input file

Charge:	0
Multiplicity:	1