/MeOH/CuI-MeCN_anchoring/L10_CH-pi L10_ch

ATOM INFO

Atomic coordinates [Å] (optimized)

281
/MeOH/CuI-MeCN_anchoring/L10_CH-pi L10_ch_pi
H	2.265908	-12.715593	6.428966
H	3.583730	-12.283647	2.357870
H	1.932105	-7.908801	2.881400
C	2.821975	-9.855405	4.631214
C	2.482780	-10.696320	5.708297
C	6.478743	-11.069768	0.000000
C	3.206869	-10.445545	3.417151
C	2.533764	-12.083165	5.579791
H	-5.924645	9.561681	0.000000
C	-8.608743	0.052821	0.000000
N	-1.657270	0.169067	5.236685
C	-9.987774	0.055884	0.000000
H	-1.940134	-0.889389	0.000000
C	-7.868387	1.247852	0.000000
C	-8.573652	2.480837	0.000000
C	-10.004924	2.482627	0.000000
C	-10.721844	1.252247	0.000000
C	-7.853925	3.716763	0.000000
C	-8.561621	4.941486	0.000000
C	-9.994665	4.945143	0.000000
C	-10.708681	3.725115	0.000000
C	-7.847454	6.178262	0.000000
C	-8.554803	7.414086	0.000000
C	-10.003448	7.421288	0.000000
C	-10.704398	6.186154	0.000000
C	-7.813758	8.607660	0.000000
C	5.046363	-13.543451	0.000000
C	2.892186	-7.398211	0.000000
H	-1.631064	9.551132	0.000000
C	-14.282668	4.967676	0.000000
C	4.318459	-14.747667	0.000000
C	-4.310136	0.044798	0.000000
C	-5.687868	0.046976	0.000000
C	5.005772	-1.257462	0.000000
C	4.294926	-0.027305	0.000000
C	2.861196	-0.025096	0.000000
C	-3.570356	1.238560	0.000000
C	2.154625	-1.255323	0.000000
C	2.928985	-14.750298	0.000000
C	-4.276368	2.472019	0.000000
C	-5.707777	2.475476	0.000000
C	-14.975243	3.763337	0.000000
C	0.754288	-11.081152	0.000000
C	-6.420811	1.245552	0.000000
C	-3.559604	3.707735	0.000000
C	0.067482	-9.872820	0.000000
H	-16.067314	3.771049	0.000000
C	-4.269609	4.930066	0.000000
C	-5.704020	4.934290	0.000000
H	-16.105153	1.326996	0.000000
H	-1.037241	-4.946383	0.000000
C	-6.420105	3.713595	0.000000
C	-3.550559	6.166273	0.000000
H	8.222539	-0.010272	0.000000
H	-1.031597	-2.534193	0.000000
C	-4.257036	7.398230	0.000000
C	-5.704010	7.402363	0.000000
C	0.746281	-8.630492	0.000000
C	0.058845	-7.409340	0.000000
C	-6.416535	6.173084	0.000000
C	-3.519263	8.594678	0.000000
H	-1.033068	-7.410885	0.000000
H	-1.024427	-9.875510	0.000000
C	7.134454	-2.474278	0.000000
C	6.456840	-3.712311	0.000000
H	8.256608	-12.325603	0.000000
C	7.157343	-7.394182	0.000000
C	-6.435887	8.601935	0.000000
C	5.039163	-11.077026	0.000000
C	0.013285	2.458745	0.000000
C	-1.411629	2.470846	0.000000
C	4.329776	-9.848794	0.000000
C	-2.119134	1.235637	0.000000
C	0.728691	3.690501	0.000000
C	4.316271	-4.942270	0.000000
C	0.022116	4.919709	0.000000
C	-1.407863	4.924729	0.000000
C	-2.124013	3.704697	0.000000
C	0.742488	6.155832	0.000000
C	0.041895	7.397689	0.000000
C	-1.409807	7.394071	0.000000
C	-2.119864	6.164809	0.000000
C	0.773913	8.592579	0.000000
C	-12.131103	6.184914	0.000000
C	-12.848787	7.416794	0.000000
C	2.898047	-9.851884	0.000000
C	2.193889	-11.082512	0.000000
C	5.014758	-3.710697	0.000000
C	4.302790	-2.485777	0.000000
C	2.870171	-2.485001	0.000000
C	2.177432	-3.717735	0.000000
H	6.063254	3.711039	0.000000
H	4.873851	5.778471	0.000000
H	7.008230	2.087799	0.000000
H	3.943353	7.411155	0.000000
H	7.024465	-14.458024	0.000000
H	4.860981	-15.695577	0.000000
H	0.221593	-14.470909	0.000000
H	2.390071	-15.700251	0.000000
C	-9.103011	5.546081	4.440560
C	-10.049940	5.201595	5.423959
C	-11.386834	5.573945	5.295048
C	-11.804141	6.303562	4.179368
C	-10.874593	6.650569	3.198337
C	-9.538199	6.267259	3.317020
H	-9.734430	4.624497	6.295482
H	-12.103205	5.297138	6.071760
H	-12.847073	6.607256	4.076440
H	-11.195950	7.249112	2.349108
H	-8.813901	6.566777	2.557986
H	-7.261866	4.582022	2.612549
C	-7.681307	5.194330	4.644391
C	-7.122115	5.334780	5.926429
C	-5.810625	4.963860	6.181702
C	-4.989223	4.428866	5.171346
C	-5.530688	4.338076	3.872805
C	-6.851957	4.713236	3.615671
H	-7.720207	5.766541	6.730899
H	-5.401470	5.112777	7.182221
H	-4.285220	3.158619	7.422157
H	-4.929651	3.932367	3.054939
C	-3.633961	3.960204	5.528183
C	-2.528454	4.124972	4.679512
C	-1.254274	3.679117	5.040699
C	-1.083240	3.023631	6.284400
C	-2.180885	2.852904	7.159770
C	-3.429238	3.325650	6.766750
H	-2.670934	4.631450	3.723309
C	-0.071663	3.813684	4.097228
H	2.158957	-10.255187	6.652785
C	-1.989803	2.137559	8.486852
C	0.034082	2.564950	3.210570
H	0.843442	3.831783	4.709140
C	-0.097736	5.104743	3.273169
H	-1.018088	1.618749	8.433524
C	-3.060068	1.070636	8.750079
C	-1.904440	3.147847	9.644635
H	-1.086912	3.865559	9.482340
H	-1.718045	2.628219	10.598426
H	-2.843542	3.717912	9.735047
H	-4.052941	1.518878	8.916275
H	-2.800349	0.494690	9.652506
H	-3.128070	0.374675	7.900003
H	0.827943	5.198877	2.685150
H	-0.190221	5.988275	3.923643
H	-0.936134	5.118719	2.561591
H	0.916818	2.625861	2.556450
H	-0.862616	2.458010	2.581074
H	0.130785	1.662234	3.826583
H	3.502035	-9.810249	2.582079
H	3.133862	-2.981523	9.743199
H	-0.572879	-1.428302	8.084801
H	-0.462168	-1.748756	9.837496
C	2.923562	-12.658266	4.367755
C	3.259997	-11.834118	3.292448
H	-0.521943	-3.112460	8.678898
C	3.146489	-6.476711	6.272939
C	2.190754	-6.142688	4.086624
H	2.968175	-13.743726	4.261189
C	3.243625	-7.838143	6.023767
H	3.529508	-6.078574	7.214056
C	2.293969	-7.511358	3.832983
H	1.748694	-5.495108	3.325923
C	2.790628	-8.389684	4.813051
H	3.698242	-8.487802	6.773833
C	1.999799	-1.480449	6.364135
C	2.400714	-1.817178	5.054592
C	1.841849	-2.478864	7.348265
C	2.587540	-3.158813	4.723333
C	2.519538	-0.735190	4.004185
C	2.035623	-3.809149	6.978263
C	1.403767	-2.088313	8.748769
C	2.402432	-4.176013	5.669784
H	2.899790	-3.422936	3.710575
C	3.829870	-0.807918	3.213727
H	2.492646	0.237989	4.519137
C	1.284825	-0.807172	3.097144
H	1.869135	-4.593865	7.716996
H	1.728801	-1.046969	8.911161
C	2.037790	-2.951141	9.847162
C	-0.132746	-2.094626	8.844833
C	2.585278	-5.600818	5.326454
H	3.932546	0.076704	2.569562
H	3.868790	-1.697540	2.567237
H	4.698179	-0.843700	3.889475
H	1.277220	0.024434	2.381266
H	0.359722	-0.750441	3.692058
H	1.269498	-1.758912	2.545641
H	1.663278	-3.986808	9.821588
H	1.794378	-2.536919	10.838233
C	4.333230	-12.305399	0.000000
C	-10.744885	8.621457	0.000000
N	0.102093	2.316531	6.556675
C	1.200784	2.849735	7.074179
C	2.371104	2.094964	7.313770
C	2.599652	0.724697	7.087138
N	1.664605	-0.132424	6.656770
Cu	-0.064402	0.394688	6.130939
C	1.216237	4.323042	7.409590
H	0.359617	4.575300	8.051653
C	3.993623	0.190921	7.317248
C	2.904736	-12.308235	0.000000
H	1.111315	4.929321	6.495722
H	2.143996	4.614701	7.918020
H	3.219677	2.652695	7.706679
H	4.415162	-0.174104	6.366508
H	3.979653	-0.670269	8.003550
H	4.659189	0.962168	7.724239
C	0.762629	-13.522073	0.000000
C	2.196458	-13.548819	0.000000
C	2.856324	7.384203	0.000000
C	2.169948	6.155976	0.000000
C	5.014107	1.198026	0.000000
C	7.130985	-0.016394	0.000000
C	4.299712	2.431596	0.000000
H	-6.197476	-0.913670	0.000000
H	8.226243	-2.463352	0.000000
C	7.147632	-4.932553	0.000000
C	0.739092	-6.177721	0.000000
H	2.714051	9.527158	0.000000
C	6.470444	-6.164732	0.000000
C	2.870033	2.436381	0.000000
C	2.153838	1.212018	0.000000
C	6.476038	-8.618315	0.000000
H	-14.810440	8.354975	0.000000
C	2.188339	-8.627487	0.000000
C	4.976804	3.674982	0.000000
C	5.026891	-6.166774	0.000000
H	-8.104099	-0.910661	0.000000
C	6.444364	-1.267667	0.000000
C	7.164575	-12.330519	0.000000
H	8.249301	-7.391086	0.000000
C	-12.932579	0.073616	0.000000
C	2.165316	8.584194	0.000000
C	6.479991	-13.511068	0.000000
C	-14.333305	0.101266	0.000000
C	5.033804	-8.621571	0.000000
H	-10.499606	-0.904190	0.000000
C	4.323929	-7.394903	0.000000
C	-12.177707	1.253301	0.000000
C	-12.864160	2.502783	0.000000
H	-12.668114	9.569400	0.000000
H	8.239534	-4.924159	0.000000
C	-14.300210	2.526124	0.000000
C	-15.013781	1.304077	0.000000
C	-14.969338	6.225817	0.000000
C	2.886208	-4.945276	0.000000
C	2.182420	-6.172941	0.000000
H	8.252232	-9.857325	0.000000
C	-12.126027	8.621856	0.000000
C	0.073460	-12.344289	0.000000
C	-12.142236	3.727170	0.000000
H	-10.233507	9.581611	0.000000
C	-12.844666	4.956495	0.000000
H	-12.440916	-0.897274	0.000000
H	-14.885684	-0.839960	0.000000
C	-2.546711	0.495840	4.557606
C	-3.628948	0.920354	3.706816
H	-4.187728	1.727612	4.203654
H	-4.310120	0.083579	3.492387
H	-3.221940	1.299873	2.757676
C	2.879084	4.900302	0.000000
C	0.054739	-4.947435	0.000000
C	-2.142469	8.591528	0.000000
H	-1.018580	-12.342990	0.000000
C	4.294551	4.858782	0.000000
C	2.161485	3.681871	0.000000
H	0.265941	9.553634	0.000000
C	0.740505	-3.727277	0.000000
C	0.055566	-2.490213	0.000000
H	-3.808231	-0.919877	0.000000
C	-14.279586	7.400826	0.000000
H	-16.061252	6.222470	0.000000
H	-4.023967	9.557681	0.000000
C	0.715918	-1.272118	0.000000
C	6.442376	1.159351	0.000000
C	0.000000	0.000000	0.000000
C	-1.394447	0.046072	0.000000
H	-8.318308	9.571282	0.000000
C	0.724395	1.220768	0.000000
C	7.160297	-9.858347	0.000000

Title:	/MeOH/CuI-MeCN_anchoring/L10_CH-pi L10_ch_pi
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96196
Program:	AMS 2021.101
Author:	Nicaso, Marco
Formula:	C179H98CuN3
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Solvent name:	Methanol
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.53000	Å
Dielectric Constant (EPSL)	32.60000
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:	5516.71579251
COSMO surface volume:	18154.42657278

Type	Value	Units
Electrostatic Energy	-1865.073385	eV
Kinetic Energy	1642.951970	eV
Coulomb (Steric+OrbInt) Energy	120.728674	eV
XC Energy	-1864.143240	eV
Solvation	-1.975031	eV
Dispersion Energy	-14.737826	eV
Total Bonding Energy	-1982.248833	eV


Sum-of-Fragments:	0.00000000050538
Orthogonalized Fragments:	0.00085711831621
SCF:	0.00254234603716

Factor
Cpu	7432.35249300
System	77.11281900
Elapsed	7645.74481392

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