/THF/CuI-NH3_anchoring/L10_CH-pi L10_ch

ATOM INFO

Atomic coordinates [Å] (optimized)

279
/THF/CuI-NH3_anchoring/L10_CH-pi L10_ch_pi
H	-4.220765	3.229884	7.274152
H	-4.719475	4.051929	2.880101
C	-3.517050	4.011590	5.391997
C	-2.384408	4.175922	4.576436
C	-1.126233	3.715475	4.970843
C	-0.999074	3.045119	6.213011
C	-2.111388	2.917231	7.073445
C	-3.348604	3.383455	6.637442
H	-2.492453	4.696456	3.623435
C	0.096637	3.857362	4.081470
N	-1.707685	0.151887	5.101905
C	-1.963311	2.258292	8.433585
C	0.226900	2.613938	3.191085
H	0.983748	3.864839	4.735902
C	0.114925	5.155590	3.269266
H	-0.885913	2.109173	8.609261
C	-2.619698	0.869306	8.466043
C	-2.504837	3.162169	9.551768
H	-2.053863	4.165317	9.498109
H	-2.275867	2.729105	10.538131
H	-3.598068	3.278921	9.481003
H	-3.691235	0.931035	8.215061
H	-2.520084	0.417676	9.465832
H	-2.132069	0.193767	7.747269
H	1.054200	5.232853	2.699325
H	0.033285	6.035512	3.926753
H	-0.709677	5.196990	2.543165
H	1.120110	2.677969	2.550820
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	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	0.762629	-13.522073	0.000000
H	-5.924645	9.561681	0.000000
C	-8.608743	0.052821	0.000000
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
C	4.333230	-12.305399	0.000000
C	-10.744885	8.621457	0.000000
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
C	6.478743	-11.069768	0.000000
C	2.904736	-12.308235	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
H	-0.661907	2.500209	2.551956
H	0.327094	1.714303	3.813877
N	0.170728	2.323554	6.507586
C	1.210672	2.837724	7.152338
C	2.370220	2.088507	7.441305
C	2.632966	0.735477	7.156055
N	1.748039	-0.105769	6.604456
Cu	0.044234	0.413381	6.014621
C	1.134355	4.275498	7.607027
H	0.328349	4.383288	8.351827
C	4.006553	0.197647	7.480292
H	4.721950	-13.424558	3.956071
H	0.873934	4.937889	6.766251
H	2.077226	4.616262	8.053853
H	3.173441	2.629691	7.939247
H	4.519191	-0.111225	6.554589
H	3.936782	-0.701442	8.113017
H	4.622972	0.948404	7.990011
C	2.139471	-1.429074	6.265057
C	2.688441	-1.679544	4.989734
C	1.920293	-2.488978	7.170281
C	3.008852	-2.987750	4.627145
C	2.787729	-0.551079	3.988707
C	2.247741	-3.783136	6.769902
C	1.275160	-2.203049	8.513523
C	2.803733	-4.059068	5.507003
H	3.444087	-3.182416	3.644724
C	4.107392	-0.528753	3.214827
H	2.703227	0.400232	4.537359
C	1.563214	-0.666518	3.070398
H	2.046691	-4.613559	7.447250
H	1.496981	-1.151689	8.761110
C	1.812881	-3.078837	9.650761
C	-0.253833	-2.321703	8.386643
C	3.170866	-5.445213	5.147929
H	4.167078	0.375404	2.591889
H	4.208218	-1.397685	2.547859
H	4.967253	-0.529262	3.902736
H	1.506604	0.174861	2.369692
H	0.640463	-0.677765	3.673099
H	1.595939	-1.610618	2.507893
H	1.525436	-4.134633	9.523024
H	1.401631	-2.738583	10.614285
H	2.911842	-3.027101	9.704688
H	-0.622321	-1.659690	7.586214
H	-0.751147	-2.034019	9.326209
H	-0.538475	-3.356115	8.133525
C	3.684014	-6.299941	6.141025
C	3.011662	-5.970884	3.849452
C	3.968191	-7.631428	5.869945
H	3.881679	-5.905798	7.139339
C	3.310883	-7.306921	3.574617
H	2.603656	-5.344939	3.051771
C	3.769139	-8.165797	4.586763
H	4.373636	-8.268100	6.658895
H	3.133701	-7.706402	2.575248
C	4.013167	-9.606971	4.364389
C	3.468692	-10.539046	5.265664
C	4.814188	-10.075429	3.311975
C	3.711539	-11.903483	5.117590
H	2.836919	-10.183982	6.082638
C	5.074634	-11.440554	3.180847
H	5.264072	-9.360575	2.620776
C	4.519113	-12.358683	4.072599
H	3.273168	-12.611589	5.824124
H	5.734360	-11.796100	2.392042
H	-5.360440	5.089988	7.024342
C	-4.863912	4.483068	5.005768
C	-5.356066	4.424601	3.686662
C	-6.677802	4.775039	3.402647
H	-7.702734	5.650479	6.523681
C	-8.986382	5.456837	4.172987
C	-9.957970	4.804656	4.951489
C	-11.315029	5.065254	4.764783
C	-11.720937	6.005747	3.815147
C	-10.760916	6.681112	3.062434
C	-9.403993	6.395004	3.219165
H	-9.639551	4.075724	5.699840
H	-12.056429	4.538417	5.368856
H	-12.780467	6.219163	3.664397
H	-11.076593	7.449190	2.359340
H	-8.656124	6.922918	2.625204
H	-7.060769	4.675148	2.388768
C	-7.554885	5.179173	4.420256
C	-7.051426	5.288636	5.725263
C	-5.732026	4.962136	6.006496
H	-1.619570	0.126053	4.076255
H	-2.331830	0.948019	5.311858
H	-2.227778	-0.699053	5.358055

Title:	/THF/CuI-NH3_anchoring/L10_CH-pi L10_ch_pi
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96171
Program:	AMS 2021.101
Author:	Nicaso, Marco
Formula:	C177H98CuN3
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Solvent name:	Tetrahydrofuran
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Dielectric Constant (EPSL)	7.58000
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:	5403.36441331
COSMO surface volume:	18413.06061989

Type	Value	Units
Electrostatic Energy	-1849.378650	eV
Kinetic Energy	1628.312814	eV
Coulomb (Steric+OrbInt) Energy	121.599711	eV
XC Energy	-1849.325128	eV
Solvation	-1.566479	eV
Dispersion Energy	-14.747548	eV
Total Bonding Energy	-1965.105270	eV


Sum-of-Fragments:	0.00000000050143
Orthogonalized Fragments:	0.00084663501790
SCF:	0.00252593689303

Factor
Cpu	78219.82443300
System	739.55021900
Elapsed	80507.73322606

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