/full_capsule_optimisations C78

ATOM INFO

Atomic coordinates [Å] (optimized)

330
/full_capsule_optimisations C78_SBSB
C	1.195128	0.872901	-4.207766
C	2.195632	1.533238	-3.379341
C	-0.142176	1.280019	-4.113548
C	1.859197	2.640882	-2.621707
C	2.446554	2.825040	-1.319559
C	-0.881027	-1.066099	-4.016325
C	0.499008	-1.490828	-4.179064
C	-1.194296	0.287569	-3.986748
C	1.521741	-0.535355	-4.239244
C	2.718822	-0.723541	-3.429079
C	0.673212	-2.681913	-3.369498
C	1.868907	-2.917431	-2.705974
C	2.910358	-1.896858	-2.724131
C	3.077424	0.534188	-2.811418
C	3.522375	0.606825	-1.454448
C	3.221052	1.811803	-0.685758
C	-2.695658	-2.290976	-0.994446
C	-2.536310	-1.530436	-2.189601
C	-1.530830	-1.979564	-3.084698
C	-0.576141	-3.529944	-1.368679
C	-1.721034	-3.252585	-0.586693
C	-0.569791	-2.972395	-2.685441
C	-2.869296	-0.100280	-2.158775
C	-2.174994	0.783218	-3.027453
C	-3.235361	-1.702528	0.217452
C	-3.546084	-0.356509	0.246859
C	-3.332506	0.460320	-0.932158
C	-2.615583	-2.325911	1.370930
C	-2.376418	-1.602150	2.576128
C	-1.314568	-2.078385	3.390891
C	-0.475842	-3.574286	1.563347
C	-1.669979	-3.271378	0.868579
C	-0.379563	-3.056022	2.892773
C	0.733775	-3.843962	0.785484
C	1.877351	-3.536517	-1.397665
C	0.684076	-3.819702	-0.683281
C	1.973634	-3.579369	1.424882
C	-2.872361	1.732243	-0.473235
C	-1.976590	2.520693	-1.232246
C	-1.738846	2.079173	-2.571745
C	-0.501037	2.390518	-3.251788
C	0.475214	3.098926	-2.569192
C	-0.914402	3.281136	0.946321
C	-0.965721	3.305206	-0.522474
C	0.224683	3.604065	-1.236832
C	0.321345	3.561085	1.585992
C	1.539965	3.572397	0.817162
C	1.493713	3.592540	-0.552550
C	-2.825075	1.712199	0.982017
C	-1.548607	1.994999	3.006297
C	-1.875917	2.475452	1.699833
C	-2.705047	-0.170908	2.606817
C	-3.251139	0.425603	1.432940
C	-1.949794	0.686448	3.448001
C	0.148421	1.154722	4.414424
C	-0.266894	2.289887	3.612328
C	0.662126	3.018453	2.883799
C	1.488987	0.747550	4.402889
C	0.789396	-1.616249	4.350099
C	-0.597782	-1.189250	4.297975
C	-0.910806	0.164479	4.327322
C	1.814197	-0.661163	4.371631
C	3.094833	-1.977447	2.725430
C	2.052982	-2.997634	2.746908
C	0.906382	-2.782460	3.495308
C	2.953463	-0.825021	3.477573
C	3.019467	-3.000801	-0.701337
C	3.626421	-1.902015	1.388890
C	3.066163	-3.020581	0.668271
C	2.045542	2.560251	2.827585
C	2.543139	2.783981	1.495194
C	3.273045	1.791152	0.780425
C	2.431181	1.431807	3.526455
C	3.270821	0.452268	2.872752
C	3.622575	0.564513	1.491356
C	3.838005	-0.660302	0.725119
C	3.790669	-0.638720	-0.741234
C	3.531223	-1.860598	-1.425645
C	2.076753	-1.411074	9.027541
H	2.935179	-2.017280	9.348026
H	1.578656	-1.074838	9.942044
C	-0.981749	-1.129362	9.043593
H	-1.929298	-1.575325	9.376029
H	-0.414207	-0.903341	9.951681
C	0.793568	1.381260	9.125333
H	0.900302	2.408161	9.500990
H	0.743600	0.734339	10.006535
C	2.953853	-4.930121	5.492235
H	3.192810	-5.650516	4.706343
H	3.454459	-5.225516	6.425631
H	3.299648	-3.930449	5.187521
C	3.398147	4.031944	5.681452
H	3.896108	4.627125	4.912267
H	3.432107	4.567677	6.641064
H	2.350263	3.863812	5.389016
C	-4.517251	0.010074	5.607255
H	-5.228982	0.177710	4.795147
H	-5.052502	-0.320878	6.509081
H	-3.795310	-0.762607	5.303049
C	-3.103388	-5.778662	4.853197
C	-2.519575	-4.572669	5.565672
H	-2.976915	-4.512755	6.564480
H	-2.722940	-3.639514	5.015452
H	-2.874010	-6.680603	5.437120
H	-4.192317	-5.657683	4.812589
C	7.024407	-0.839382	4.684633
C	5.755167	-0.924514	5.511397
H	6.008172	-1.372586	6.484662
H	4.992025	-1.543725	5.013471
H	7.758171	-0.222939	5.222217
H	7.431974	-1.851712	4.578073
C	-2.237814	5.738469	5.208056
C	-1.504231	4.594532	5.884142
H	-1.203680	4.930722	6.887810
H	-0.607548	4.299337	5.316376
H	-3.096101	6.028449	5.829506
H	-1.552147	6.591639	5.141776
C	3.589863	1.844323	6.584561
C	2.528851	2.063831	7.457092
C	2.010160	1.046942	8.280235
C	2.592267	-0.225134	8.230692
C	3.677653	-0.443842	7.360233
C	4.185128	0.558622	6.539569
H	2.074064	3.050766	7.502653
H	4.125650	-1.433875	7.329016
C	0.996381	-4.034348	6.491978
C	1.745648	-3.232688	7.346218
C	1.151927	-2.284444	8.199157
C	-0.242136	-2.150193	8.195776
C	-1.003180	-2.972929	7.342913
C	-0.415799	-3.911258	6.498147
H	2.828341	-3.336300	7.357924
H	-2.085193	-2.865267	7.349646
C	-2.781177	1.237167	6.663691
C	-2.432489	0.144248	7.451534
C	-1.294949	0.144563	8.278932
C	-0.492010	1.291334	8.321497
C	-0.857848	2.407021	7.544744
C	-1.983041	2.407176	6.724940
H	-3.056107	-0.746699	7.426926
H	-0.232930	3.295424	7.590704
O	1.527964	-4.957509	5.626728
O	-1.098607	-4.763831	5.667457
O	-3.861833	1.268257	5.817010
O	-2.401496	3.473945	5.967906
O	4.116562	2.793887	5.744457
O	5.247492	0.410206	5.682543
C	-3.323718	-6.110539	-2.337165
O	-2.796956	-6.617690	-3.363356
N	-2.746364	-6.333067	-1.094297
C	-3.349731	-5.846119	-0.019978
N	-4.481155	-5.096577	-0.072546
H	-4.835627	-4.825736	0.874529
C	-5.067856	-4.784287	-1.276002
C	-4.515870	-5.298398	-2.411136
H	-4.950494	-5.103301	-3.387731
N	-2.812481	-6.106681	1.210425
H	-1.853149	-6.542510	1.189053
C	-3.361954	-5.678313	2.432131
O	-4.473566	-5.094877	2.494346
N	-2.608183	-5.980765	3.500585
H	-1.694118	-6.480608	3.381317
C	-6.251663	-3.875982	-1.218846
H	-5.940055	-2.888391	-0.845146
H	-7.014037	-4.267242	-0.531330
H	-6.694416	-3.753026	-2.211435
C	6.996207	-0.604244	-2.512308
O	7.138529	0.139638	-3.518609
N	6.969894	-0.041690	-1.242892
C	6.875663	-0.846136	-0.194346
N	6.753715	-2.196282	-0.294147
H	6.736574	-2.674304	0.636917
C	6.721184	-2.813760	-1.522377
C	6.859369	-2.037707	-2.634363
H	6.859219	-2.477019	-3.628099
N	6.900227	-0.299219	1.058450
H	6.849197	0.753568	1.081523
C	6.869501	-1.033795	2.257289
O	6.890531	-2.290497	2.269501
N	6.844288	-0.267499	3.359040
H	6.850880	0.778153	3.276167
C	6.493926	-4.289694	-1.517861
H	5.473959	-4.500308	-1.159991
H	7.198363	-4.796367	-0.844482
H	6.601610	-4.700941	-2.525526
C	-2.807790	6.088555	-1.967421
O	-3.575613	5.906239	-2.949595
N	-3.229338	5.727228	-0.694693
C	-2.433202	5.983383	0.332964
N	-1.202286	6.544925	0.204880
H	-0.726457	6.698046	1.124543
C	-0.697252	6.867019	-1.032713
C	-1.490896	6.663098	-2.121955
H	-1.148004	6.915276	-3.121555
N	-2.862958	5.668585	1.591923
H	-3.758500	5.113751	1.627561
C	-2.136154	5.904747	2.773276
O	-1.042250	6.523318	2.770609
N	-2.735789	5.432440	3.876537
H	-3.665287	4.951100	3.809984
C	0.704771	7.380907	-1.063163
H	1.395319	6.578532	-0.759100
H	0.833987	8.218369	-0.363914
H	0.974751	7.710194	-2.070774
C	-1.824259	-0.038355	-8.650100
H	-2.890956	-0.060130	-8.912739
H	-1.276225	0.002977	-9.596524
C	0.862171	-1.502119	-8.914181
H	1.383016	-2.377236	-9.326323
H	0.469588	-0.945297	-9.770406
C	0.792428	1.569842	-8.810048
H	1.275817	2.490564	-9.164755
H	0.437648	1.046050	-9.703087
C	-4.261546	-2.630447	-5.044874
H	-4.776778	-3.098851	-4.202918
H	-4.932625	-2.590787	-5.915155
H	-3.962229	-1.609973	-4.763050
C	0.174368	5.239396	-5.361160
H	0.090671	6.042689	-4.625787
H	0.433430	5.666691	-6.340297
H	0.959085	4.535251	-5.045289
C	4.564338	-2.744446	-5.697614
H	5.312102	-3.061671	-4.966910
H	4.766265	-3.229520	-6.663557
H	3.563028	-3.031365	-5.341430
C	0.411260	-6.679463	-4.860283
C	0.487986	-5.343331	-5.575887
H	0.846364	-5.528746	-6.599822
H	1.180268	-4.653090	-5.068157
H	-0.253581	-7.347859	-5.424334
H	1.416059	-7.118330	-4.848719
C	-5.550727	3.250525	-4.306190
C	-4.531227	2.426907	-5.070138
H	-4.971220	2.155700	-6.041542
H	-4.261846	1.508673	-4.523282
H	-5.782232	4.155164	-4.884665
H	-6.466413	2.655603	-4.209459
C	5.837972	3.201767	-4.845157
C	4.588481	2.741724	-5.573092
H	4.559338	3.238070	-6.555503
H	3.677547	2.997573	-5.008909
H	6.717644	2.938681	-5.448337
H	5.795911	4.293016	-4.748096
C	-1.205273	3.500880	-6.207070
C	-0.220976	3.090015	-7.100327
C	-0.373488	1.953485	-7.916159
C	-1.560270	1.213928	-7.831304
C	-2.557768	1.630122	-6.929077
C	-2.408255	2.755825	-6.123334
H	0.699760	3.664248	-7.177288
H	-3.476648	1.051768	-6.871466
C	-2.219386	-2.942528	-6.215770
C	-2.448410	-1.813680	-6.997488
C	-1.490014	-1.313858	-7.897813
C	-0.268777	-1.986699	-8.024212
C	-0.043496	-3.139693	-7.249064
C	-0.988603	-3.632391	-6.353764
H	-3.398025	-1.290703	-6.907931
H	0.906667	-3.656336	-7.357969
C	3.742422	-0.693900	-6.565885
C	2.829294	-1.354175	-7.380324
C	1.862341	-0.666073	-8.135965
C	1.827557	0.732265	-8.078629
C	2.766487	1.403789	-7.270900
C	3.719654	0.722670	-6.519449
H	2.852989	-2.440267	-7.432787
H	2.735222	2.490168	-7.233228
O	-3.112926	-3.448412	-5.304085
O	-0.829061	-4.764495	-5.591599
O	4.684567	-1.319241	-5.788109
O	4.670956	1.315256	-5.727875
O	-1.106055	4.598053	-5.387747
O	-3.355446	3.233777	-5.252556
C	0.493136	-7.123495	2.332849
O	-0.216665	-7.280595	3.361269
N	-0.118564	-7.010192	1.091447
C	0.646008	-6.896199	0.015558
N	2.003308	-6.841018	0.063364
H	2.442612	-6.773641	-0.884082
C	2.670437	-6.889642	1.264461
C	1.934853	-7.053006	2.400179
H	2.412468	-7.116387	3.373711
N	0.047182	-6.828537	-1.211166
H	-1.003546	-6.746634	-1.186063
C	0.729737	-6.728163	-2.436958
O	1.983542	-6.772502	-2.507050
N	-0.085685	-6.606176	-3.495814
H	-1.126079	-6.611356	-3.365652
C	4.152694	-6.714915	1.208566
H	4.386658	-5.683996	0.900449
H	4.604235	-7.395994	0.474711
H	4.601345	-6.895484	2.189591
C	-5.451217	3.487797	2.890173
O	-5.143404	4.181497	3.895593
N	-5.120104	3.942613	1.620936
C	-5.505307	3.229225	0.573044
N	-6.173525	2.050859	0.673856
H	-6.420423	1.641403	-0.257657
C	-6.474430	1.511350	1.902125
C	-6.140526	2.224399	3.014580
H	-6.373646	1.857090	4.010273
N	-5.220729	3.696732	-0.679999
H	-4.566469	4.522391	-0.705128
C	-5.586892	3.056460	-1.877156
O	-6.307819	2.026867	-1.888716
N	-5.122239	3.664124	-2.979565
H	-4.534000	4.528774	-2.902383
C	-7.120884	0.165161	1.893778
H	-6.427699	-0.573588	1.464188
H	-8.028490	0.168911	1.275316
H	-7.381904	-0.146039	2.908966
C	6.354533	3.050850	2.335148
O	6.872060	2.453437	3.315629
N	6.483261	2.511362	1.061950
C	5.997917	3.190548	0.033274
N	5.330560	4.367794	0.161633
H	5.058764	4.784276	-0.759292
C	5.109665	4.924114	1.399532
C	5.626668	4.289599	2.489633
H	5.497942	4.696000	3.489111
N	6.170572	2.688556	-1.226557
H	6.565382	1.712051	-1.262811
C	5.772944	3.334957	-2.410341
O	5.268283	4.485989	-2.403292
N	6.012268	2.622288	-3.522267
H	6.443879	1.668936	-3.458022
C	4.281723	6.166650	1.429796
H	3.254073	5.928524	1.113236
H	4.679140	6.923042	0.739273
H	4.248451	6.585619	2.439809

Title:	/full_capsule_optimisations C78_SBSB
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/694
Program:	ADF 2013
Author:	Serapian, Stefano
Formula:	C 174 H 108 N 24 O 24
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
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-10
Geometry-dependent empirical factor	0.00000

Factor
Cpu	0.21
System	0.08
Elapsed	0.41

Factor
Cpu	0.27
System	0.09
Elapsed	0.40

Factor
Cpu	0.28
System	0.09
Elapsed	0.41

Type	Value	Units
Electrostatic Energy	-2233.6973	eV
Kinetic Energy	2084.0968	eV
Coulomb (Steric+OrbInt) Energy	51.3792	eV
XC Energy	-2174.5857	eV
Solvation	-2.6454	eV
Dispersion Energy	-35.6966	eV
Total Bonding Energy	-2311.1489	eV


Sum-of-Fragments:	0.00001890085583
Orthogonalized Fragments:	0.02136393824279
SCF:	0.00735175904222

Charge:	0
Multiplicity:	1

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Timing

Input file