dropcast_packing

ATOM INFO

Atomic coordinates [Å] (optimized)

236
dropcast_packing
C	-2.448948	2.434884	-4.381996
C	-0.683222	4.104365	-3.667772
C	-4.160921	0.683892	-5.049508
C	-2.448813	-2.435052	-4.382065
C	-4.160887	-0.684134	-5.049516
C	2.448974	-2.434914	-4.381848
C	0.683225	-4.104402	-3.667690
C	-0.683040	-4.104452	-3.667804
C	4.160912	0.684085	-5.049513
C	4.160938	-0.683942	-5.049421
C	2.417310	2.446396	0.072289
C	0.683812	4.192477	0.678250
C	-2.417364	2.446332	0.072458
C	-0.683863	4.192465	0.678250
C	-2.417274	-2.446404	0.072242
C	-4.031034	-0.683012	-0.735289
C	-4.031069	0.682954	-0.735192
C	2.417417	-2.446342	0.072250
C	0.683928	-4.192476	0.678127
C	-0.683748	-4.192481	0.678125
C	4.031055	0.683053	-0.735394
C	4.031097	-0.682914	-0.735360
C	3.510370	3.461616	-4.287165
H	1.334727	4.910485	-3.352078
C	-3.510535	3.461406	-4.287011
H	-1.334940	4.910393	-3.351958
H	-4.986020	1.342479	-5.301099
C	-3.510352	-3.461631	-4.287138
H	-4.985940	-1.342768	-5.301134
C	3.510557	-3.461444	-4.286919
H	1.334924	-4.910453	-3.351900
H	-1.334737	-4.910543	-3.352112
H	4.985955	1.342704	-5.301198
H	4.986017	-1.342546	-5.301026
C	3.436933	3.496482	-0.128833
H	1.344181	5.034822	0.859736
C	-3.437027	3.496382	-0.128639
H	-1.344243	5.034794	0.859773
C	-3.436892	-3.496486	-0.128885
H	-4.804299	-1.338559	-1.118745
H	-4.804364	1.338511	-1.118568
C	3.437098	-3.496379	-0.128807
H	1.344306	-5.034801	0.859686
H	-1.344115	-5.034817	0.859659
H	4.804326	1.338619	-1.118803
H	4.804405	-1.338446	-1.118749
C	3.395041	4.682923	-4.974042
C	4.678910	3.236437	-3.538054
C	-3.395280	4.682720	-4.973884
C	-4.679047	3.236162	-3.537877
C	-3.395044	-4.682928	-4.974032
C	-4.678876	-3.236450	-3.538003
C	3.395279	-4.682750	-4.973802
C	4.679104	-3.236203	-3.537840
C	3.186141	4.588167	-0.976693
C	4.684853	3.422079	0.511154
C	-3.186303	4.588065	-0.976523
C	-4.684939	3.421925	0.511364
C	-3.186080	-4.588187	-0.976722
C	-4.684815	-3.422094	0.511096
C	3.186382	-4.588133	-0.976605
C	4.685011	-3.421867	0.511186
C	4.417619	5.624045	-4.932201
H	2.510314	4.875903	-5.583882
C	5.713017	4.164302	-3.519765
H	4.759298	2.322710	-2.951895
C	-4.417904	5.623789	-4.932018
H	-2.510577	4.875745	-5.583744
C	-5.713202	4.163976	-3.519563
H	-4.759378	2.322420	-2.951733
C	-4.417631	-5.624041	-4.932187
H	-2.510326	-4.875911	-5.583886
C	-5.712993	-4.164303	-3.519712
H	-4.759243	-2.322730	-2.951829
C	4.417902	-5.623823	-4.931978
H	2.510558	-4.875769	-5.583640
C	5.713257	-4.164020	-3.519566
H	4.759467	-2.322462	-2.951702
C	4.139564	5.578177	-1.170309
H	2.240251	4.625357	-1.513495
C	5.648209	4.402270	0.300541
H	4.889086	2.595431	1.194631
C	-4.139780	5.578025	-1.170137
H	-2.240426	4.625300	-1.513341
C	-5.648354	4.402053	0.300732
H	-4.889122	2.595276	1.194849
C	-4.139490	-5.578210	-1.170329
H	-2.240185	-4.625381	-1.513513
C	-5.648153	-4.402308	0.300504
H	-4.889060	-2.595444	1.194566
C	4.139874	-5.578089	-1.170161
H	2.240497	-4.625427	-1.513406
C	5.648433	-4.402007	0.300628
H	4.889184	-2.595174	1.194620
C	5.606938	5.373211	-4.225916
H	4.316239	6.546023	-5.508000
H	6.597848	3.970273	-2.912196
C	-5.607196	5.372893	-4.225712
H	-4.316586	6.545773	-5.507818
H	-6.598017	3.969896	-2.911987
C	-5.606938	-5.373203	-4.225883
H	-4.316267	-6.546015	-5.507995
H	-6.597812	-3.970272	-2.912127
C	5.607217	-5.372940	-4.225704
H	4.316560	-6.545804	-5.507779
H	6.598092	-3.969943	-2.912018
C	5.392403	5.496351	-0.542765
H	3.943052	6.386694	-1.876150
H	6.604374	4.336715	0.823366
C	-5.392612	5.496132	-0.542591
H	-3.943315	6.386550	-1.875982
H	-6.604519	4.336448	0.823557
C	-5.392331	-5.496395	-0.542790
H	-3.942959	-6.386737	-1.876155
H	-6.604294	-4.336781	0.823381
C	5.392708	-5.496139	-0.542628
H	3.943411	-6.386665	-1.875950
H	6.604572	-4.336372	0.823508
C	6.719072	6.343299	-4.285999
C	-6.719368	6.342937	-4.285800
C	-6.719088	-6.343273	-4.285969
C	6.719372	-6.343003	-4.285786
C	6.432499	6.514025	-0.783025
C	-6.432768	6.513743	-0.782866
C	-6.432406	-6.514093	-0.783036
C	6.432881	-6.513746	-0.782847
C	6.475859	7.724464	-4.224679
C	8.039233	5.901229	-4.471981
C	-6.476194	7.724108	-4.224466
C	-8.039509	5.900832	-4.471834
C	-6.475900	-7.724445	-4.224687
C	-8.039244	-5.901174	-4.471918
C	6.476177	-7.724170	-4.224435
C	8.039524	-5.900921	-4.471798
C	6.115850	7.881729	-0.795427
C	7.761959	6.127224	-1.012368
C	-6.116209	7.881467	-0.795231
C	-7.762193	6.126855	-1.012262
C	-6.115721	-7.881788	-0.795444
C	-7.761879	-6.127326	-1.012366
C	6.116341	-7.881475	-0.795191
C	7.762310	-6.126849	-1.012214
C	7.517627	8.636641	-4.376957
H	5.464410	8.086007	-4.030763
C	9.080398	6.814755	-4.627361
H	8.244272	4.830200	-4.521941
C	-7.517975	8.636260	-4.376798
H	-5.464763	8.085674	-4.030503
C	-9.080689	6.814333	-4.627267
H	-8.244520	4.829798	-4.521794
C	-7.517688	-8.636598	-4.376974
H	-5.464457	-8.086013	-4.030795
C	-9.080429	-6.814676	-4.627305
H	-8.244264	-4.830141	-4.521845
C	7.517949	-8.636339	-4.376725
H	5.464736	-8.085719	-4.030491
C	9.080695	-6.814439	-4.627188
H	8.244553	-4.829891	-4.521770
C	7.106877	8.836259	-1.015709
H	5.086189	8.196834	-0.615883
C	8.749050	7.081574	-1.247775
H	8.017573	5.066332	-1.042115
C	-7.107291	8.835934	-1.015541
H	-5.086577	8.196636	-0.615641
C	-8.749338	7.081143	-1.247702
H	-8.017735	5.065947	-1.042032
C	-7.106724	-8.836345	-1.015718
H	-5.086051	-8.196865	-0.615911
C	-8.748946	-7.081704	-1.247764
H	-8.017522	-5.066442	-1.042113
C	7.107442	-8.835935	-1.015444
H	5.086708	-8.196655	-0.615634
C	8.749475	-7.081132	-1.247593
H	8.017840	-5.065940	-1.042013
C	8.821587	8.186345	-4.590653
H	7.312561	9.706846	-4.305162
H	10.099995	6.452906	-4.776023
C	-8.821912	8.185930	-4.590560
H	-7.312937	9.706469	-4.304999
H	-10.100271	6.452461	-4.775975
C	-8.821643	-8.186272	-4.590639
H	-7.312641	-9.706808	-4.305211
H	-10.100021	-6.452804	-4.775940
C	8.821898	-8.186032	-4.590460
H	7.312894	-9.706544	-4.304914
H	10.100286	-6.452585	-4.775875
C	8.425679	8.438930	-1.243994
H	6.846349	9.896689	-1.026870
H	9.770900	6.761878	-1.460382
C	-8.426056	8.438520	-1.243890
H	-6.846836	9.896384	-1.026670
H	-9.771157	6.761380	-1.460360
C	-8.425539	-8.439051	-1.243989
H	-6.846168	-9.896768	-1.026879
H	-9.770807	-6.762036	-1.460360
C	8.426212	-8.438513	-1.243753
H	6.847000	-9.896389	-1.026556
H	9.771299	-6.761363	-1.460219
H	9.636562	8.903181	-4.705102
H	-9.636897	8.902747	-4.705063
H	-9.636633	-8.903089	-4.705098
H	9.636877	-8.902862	-4.704924
H	9.196494	9.184579	-1.445322
H	-9.196912	9.184120	-1.445248
H	-9.196335	-9.184720	-1.445310
H	9.197086	-9.184111	-1.445052
Cl	-0.000183	0.000309	-2.001142
Fe	0.000014	0.000002	-4.137246
Fe	0.000038	-0.000037	0.745643
N	-0.000048	2.056995	-4.468401
N	-2.031736	-0.000071	-4.521773
N	0.000078	-2.056995	-4.468231
N	2.031774	0.000046	-4.521644
N	-0.000012	2.030249	0.291962
N	-2.052856	-0.000039	0.226986
N	0.000069	-2.030271	0.291746
N	2.052876	0.000019	0.226834
Cl	0.000135	-0.000165	2.978393
C	1.110460	2.829604	-4.178811
C	-1.110588	2.829538	-4.178748
C	-2.838257	1.109162	-4.667690
C	-2.838193	-1.109341	-4.667723
C	1.110611	-2.829554	-4.178587
C	-1.110441	-2.829626	-4.178743
C	2.838232	1.109313	-4.667689
C	2.838287	-1.109194	-4.667551
C	1.105860	2.846844	0.380679
C	-1.105896	2.846820	0.380729
C	-2.797845	-1.106750	-0.125968
C	-2.797896	1.106679	-0.125835
C	1.105956	-2.846842	0.380542
C	-1.105800	-2.846861	0.380530
C	2.797866	1.106754	-0.126045
C	2.797924	-1.106678	-0.126033
C	2.448839	2.435033	-4.382101
C	0.683042	4.104412	-3.667843

Title:	dropcast_packing
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/65747
Program:	AMS 2021.101
Author:	Nicaso, Marco
Formula:	C136H88Cl2Fe2N8
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Charge:	0
Multiplicity:	11
Spin polarization:	10

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:	4576.84225086
COSMO surface volume:	15511.63375619

Type	Value	Units
Electrostatic Energy	-1455.452748	eV
Kinetic Energy	1332.561813	eV
Coulomb (Steric+OrbInt) Energy	37.230742	eV
XC Energy	-1510.921521	eV
Solvation	-1.783843	eV
Dispersion Energy	-13.934847	eV
Total Bonding Energy	-1612.300418	eV


Sum-of-Fragments:	0.00000000087979
Orthogonalized Fragments:	0.00065415360576
SCF:	0.00098337550111

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, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Dipole moment

Quadrupole moment

S**2

Timing

Input file

Factor
Cpu	89836.25441500
System	1023.11994100
Elapsed	92926.64775300