/full_capsule_optimisations C78

ATOM INFO

Atomic coordinates [Å] (optimized)

330
/full_capsule_optimisations C78_AASB
C	1.018702	2.625206	-3.430432
C	1.946816	2.977626	-2.363040
C	-0.346268	2.884735	-3.254192
C	1.511210	3.690874	-1.261331
C	2.048176	3.393271	0.040727
C	-0.909032	0.644711	-4.100310
C	0.498003	0.395850	-4.346253
C	-1.323065	1.862043	-3.571712
C	1.448774	1.359400	-3.981695
C	2.633871	0.946256	-3.241217
C	0.740512	-1.002300	-4.043986
C	1.933092	-1.402547	-3.459959
C	2.896163	-0.392925	-3.029913
C	2.880779	1.887872	-2.174212
C	3.289969	1.462210	-0.870886
C	2.881732	2.262429	0.280783
C	-2.711407	-1.750075	-1.880248
C	-2.574455	-0.579137	-2.682795
C	-1.517234	-0.591078	-3.628074
C	-0.497668	-2.630303	-2.589293
C	-1.683475	-2.741284	-1.824158
C	-0.494151	-1.603732	-3.584448
C	-3.009355	0.708388	-2.123490
C	-2.359846	1.896147	-2.549764
C	-3.318357	-1.697028	-0.563982
C	-3.729001	-0.488270	-0.036954
C	-3.540073	0.727729	-0.801704
C	-2.680472	-2.672615	0.296188
C	-2.527806	-2.452703	1.694938
C	-1.456269	-3.140841	2.319776
C	-0.465881	-3.769739	0.105132
C	-1.663916	-3.306562	-0.483572
C	-0.442550	-3.793642	1.535985
C	0.780744	-3.659572	-0.652268
C	1.953538	-2.475173	-2.487577
C	0.765269	-3.086639	-2.003369
C	1.979086	-3.584226	0.106477
C	-3.186134	1.749429	0.130034
C	-2.335105	2.820937	-0.223214
C	-2.037105	2.944273	-1.616634
C	-0.809708	3.569585	-2.063415
C	0.095948	4.014019	-1.110529
C	-1.397341	2.758908	2.137008
C	-1.407470	3.335241	0.784329
C	-0.224038	3.952971	0.299789
C	-0.198462	2.833689	2.892805
C	1.035183	3.208403	2.249215
C	1.022640	3.750666	0.991700
C	-3.178799	1.179301	1.467761
C	-1.985042	0.743044	3.514497
C	-2.314586	1.670071	2.473753
C	-2.968461	-1.170951	2.257727
C	-3.524501	-0.203953	1.371330
C	-2.299810	-0.658516	3.400463
C	-0.264873	-0.474624	4.577316
C	-0.744288	0.855963	4.252599
C	0.147134	1.853511	3.896095
C	1.101372	-0.767405	4.482594
C	0.576344	-2.966648	3.495951
C	-0.833253	-2.631270	3.532714
C	-1.243464	-1.413955	4.062864
C	1.527095	-2.030219	3.928285
C	2.945631	-2.540672	1.976684
C	1.981900	-3.550125	1.554086
C	0.803941	-3.707355	2.268532
C	2.699679	-1.774956	3.100710
C	3.033769	-2.178903	-1.580322
C	3.504096	-1.929592	0.799230
C	3.046186	-2.716921	-0.320702
C	1.563226	1.535630	3.745368
C	2.075100	2.280436	2.624934
C	2.900038	1.685997	1.628454
C	2.017609	0.253552	3.986931
C	2.940402	-0.349922	3.048244
C	3.322313	0.303626	1.835079
C	3.647049	-0.518802	0.671873
C	3.635746	0.058334	-0.675906
C	3.480638	-0.821039	-1.787999
C	3.523074	-2.533176	6.324403
C	2.493107	-2.832721	7.215963
C	1.935635	-1.868359	8.071528
C	2.459469	-0.564769	8.060100
C	3.512249	-0.275526	7.177313
C	4.044150	-1.217812	6.301238
H	2.084724	-3.841168	7.233440
H	3.940608	0.726375	7.141324
C	1.926081	0.557221	8.936055
H	2.773528	1.178445	9.256195
H	1.480764	0.150180	9.849236
C	-1.118642	0.164072	9.080688
H	-2.066044	0.546494	9.483998
H	-0.501789	-0.103313	9.944444
C	0.744861	-2.285363	8.917760
H	0.883094	-3.331471	9.222298
H	0.700612	-1.698638	9.840818
C	2.530458	4.328622	5.594357
H	2.692198	5.099152	4.835571
H	3.021852	4.625840	6.531809
H	2.941707	3.370815	5.242992
C	3.395333	-4.707314	5.326563
H	3.929141	-5.243016	4.537263
H	3.455150	-5.281279	6.261809
H	2.342432	-4.569046	5.039280
C	-4.798041	-0.857668	5.740695
H	-5.581943	-1.033580	4.998744
H	-5.255904	-0.638339	6.715691
H	-4.169980	-0.012373	5.422467
C	-1.188973	5.811425	4.549111
C	-1.597768	5.236278	5.888163
H	-0.882359	5.574304	6.646867
H	-2.602121	5.583055	6.173129
H	-0.257666	5.332870	4.221283
H	-0.982565	6.884183	4.684637
C	6.257544	-2.162804	3.818657
C	6.185840	-1.552768	5.202338
H	6.242138	-2.354957	5.946539
H	7.025340	-0.860931	5.365128
H	5.354660	-2.756896	3.635905
H	7.119673	-2.846725	3.790226
C	-4.350084	-4.738196	4.404072
C	-3.549077	-4.930299	5.674148
H	-4.143765	-4.567978	6.521343
H	-3.322000	-5.994691	5.834468
H	-4.477046	-3.667935	4.210760
H	-5.350575	-5.171440	4.566328
C	0.634340	3.280225	6.610696
C	1.452786	2.461288	7.387140
C	0.932827	1.444130	8.204797
C	-0.458835	1.266845	8.270288
C	-1.279298	2.118283	7.511004
C	-0.767754	3.105884	6.675713
H	2.531900	2.590984	7.341663
H	-2.363633	2.008318	7.539552
C	-2.922465	-2.076952	6.588566
C	-2.586869	-1.039228	7.457296
C	-1.416347	-1.061588	8.233300
C	-0.564397	-2.176006	8.151858
C	-0.923906	-3.231194	7.296498
C	-2.074091	-3.207217	6.514658
H	-3.239102	-0.171109	7.523157
H	-0.288194	-4.113052	7.212829
O	1.107201	4.244303	5.751107
O	-1.656239	3.787038	5.868246
O	-4.034228	-2.071811	5.781119
O	-2.270004	-4.248604	5.630457
O	4.061434	-3.441440	5.442089
O	4.980981	-0.769767	5.393647
C	-3.749626	6.357307	-2.131336
O	-4.671955	6.056421	-2.936245
N	-3.820595	5.913615	-0.817833
C	-2.852195	6.255057	0.019793
N	-1.755763	6.961684	-0.358755
H	-1.085082	7.117328	0.435628
C	-1.615938	7.420014	-1.645864
C	-2.615579	7.155100	-2.533690
H	-2.568932	7.509957	-3.559977
N	-2.952274	5.889837	1.334946
H	-3.757006	5.244226	1.556824
C	-1.964933	6.145578	2.302761
O	-0.925639	6.805500	2.038244
N	-2.215080	5.648349	3.520842
H	-3.076123	5.077386	3.699244
C	-0.350411	8.151173	-1.954336
H	-0.195884	8.980271	-1.250120
H	0.508185	7.469432	-1.857181
H	-0.371280	8.549778	-2.972830
C	7.250857	0.041766	-2.943509
O	7.387718	1.023773	-3.722447
N	7.001561	0.269551	-1.598169
C	6.883642	-0.773305	-0.788469
N	6.919830	-2.060525	-1.222048
H	6.822994	-2.751510	-0.436317
C	7.164932	-2.356682	-2.541091
C	7.357933	-1.321915	-3.407296
H	7.570259	-1.500093	-4.458532
N	6.729489	-0.557488	0.552999
H	6.605145	0.454218	0.828365
C	6.603122	-1.578237	1.511344
O	6.680051	-2.797322	1.203820
N	6.408407	-1.157386	2.767695
H	6.367055	-0.133027	2.987368
C	7.176220	-3.805705	-2.904693
H	7.907018	-4.354023	-2.294295
H	6.188227	-4.251235	-2.715517
H	7.427334	-3.936671	-3.961235
C	-3.598292	-6.139326	-2.599149
O	-2.892334	-6.685687	-3.488903
N	-3.179646	-6.188614	-1.277005
C	-3.928543	-5.610832	-0.349020
N	-5.062475	-4.919913	-0.633567
H	-5.511824	-4.512849	0.223076
C	-5.537774	-4.836148	-1.920473
C	-4.836823	-5.462437	-2.907744
H	-5.170481	-5.432813	-3.941759
N	-3.555165	-5.715293	0.961713
H	-2.637946	-6.210312	1.127100
C	-4.254612	-5.138334	2.035010
O	-5.304174	-4.464391	1.865418
N	-3.722783	-5.364123	3.243368
H	-2.869264	-5.960101	3.347133
C	-6.782447	-4.033008	-2.113342
H	-7.586280	-4.398142	-1.459516
H	-6.597404	-2.980192	-1.851630
H	-7.119600	-4.084774	-3.152520
C	-2.042501	0.164943	-8.385199
H	-3.092943	0.057787	-8.688596
H	-1.464534	0.253246	-9.310564
C	0.748229	-1.081338	-8.553787
H	1.339613	-1.913912	-8.958925
H	0.328199	-0.556910	-9.417768
C	0.449068	1.979811	-8.443366
H	0.851974	2.946003	-8.776559
H	0.158989	1.442043	-9.352398
C	-4.416361	-2.600458	-4.892585
H	-4.907011	-3.075090	-4.040681
H	-5.054917	-2.677576	-5.785204
H	-4.229277	-1.542490	-4.659294
C	-0.649632	5.658774	-5.148581
H	-0.811862	6.435998	-4.399960
H	-0.482939	6.116699	-6.134270
H	0.228200	5.059638	-4.866049
C	4.652731	-2.058604	-5.525190
H	5.439452	-2.323179	-4.816050
H	4.861796	-2.513068	-6.505110
H	3.682847	-2.419111	-5.148675
C	0.511283	-6.293093	-4.443497
C	0.529474	-4.930503	-5.118459
H	1.042525	-5.046215	-6.084718
H	1.068466	-4.186628	-4.512407
H	0.038380	-7.017813	-5.121609
H	1.548558	-6.604189	-4.272388
C	-6.101251	2.991395	-3.980165
C	-5.014635	2.338786	-4.819452
H	-5.477646	1.980324	-5.751648
H	-4.557675	1.487371	-4.290167
H	-6.549990	3.813697	-4.555366
H	-6.877023	2.241808	-3.784209
C	5.470695	3.922844	-4.486850
C	4.257912	3.391068	-5.236949
H	4.132029	3.988189	-6.153610
H	3.343441	3.470090	-4.630388
H	6.344084	3.888932	-5.152606
H	5.277066	4.968776	-4.221023
C	-1.823691	3.755814	-5.952226
C	-0.758278	3.407091	-6.779112
C	-0.775217	2.254263	-7.583918
C	-1.912000	1.433108	-7.559146
C	-2.990104	1.785894	-6.724253
C	-2.970768	2.923155	-5.921361
H	0.121157	4.046579	-6.811361
H	-3.867720	1.143498	-6.714850
C	-2.307517	-2.763938	-5.968800
C	-2.592332	-1.656485	-6.762008
C	-1.637965	-1.081883	-7.619704
C	-0.362669	-1.654977	-7.692787
C	-0.083261	-2.796862	-6.915311
C	-1.027582	-3.366630	-6.064033
H	-3.579843	-1.204001	-6.709093
H	0.906892	-3.241669	-6.986172
C	3.646748	-0.061375	-6.317036
C	2.730775	-0.785912	-7.071406
C	1.685257	-0.170212	-7.780158
C	1.557432	1.225116	-7.726488
C	2.496046	1.963611	-6.977439
C	3.537099	1.351537	-6.279273
H	2.824499	-1.867942	-7.125050
H	2.399668	3.047278	-6.944826
O	-3.184155	-3.312744	-5.067975
O	-0.829866	-4.497098	-5.304561
O	4.668513	-0.625916	-5.596215
O	4.502723	2.009612	-5.554744
O	-1.842086	4.860998	-5.139269
O	-3.999978	3.321193	-5.097917
C	-0.612202	-6.967652	2.651976
O	-1.491190	-6.963309	3.556377
N	-1.002328	-6.886999	1.322192
C	-0.067002	-6.847842	0.383279
N	1.263534	-6.887863	0.655712
H	1.858929	-6.821882	-0.202127
C	1.719776	-6.975335	1.949384
C	0.799691	-7.038057	2.954262
H	1.111151	-7.100103	3.994516
N	-0.449534	-6.747094	-0.924815
H	-1.487922	-6.600174	-1.069067
C	0.430245	-6.585379	-2.012826
O	1.675006	-6.682824	-1.882270
N	-0.199142	-6.326910	-3.173134
H	-1.240942	-6.417993	-3.223150
C	3.200983	-6.944549	2.127967
H	3.580666	-5.942131	1.873858
H	3.693396	-7.665258	1.461563
H	3.470000	-7.173931	3.162740
C	-5.065564	3.537788	3.132276
O	-4.490393	4.194703	4.041202
N	-5.015213	3.992391	1.820715
C	-5.620201	3.283443	0.877579
N	-6.291141	2.127613	1.127149
H	-6.662322	1.675644	0.259300
C	-6.351564	1.603940	2.397030
C	-5.770104	2.306474	3.410539
H	-5.793184	1.937574	4.433392
N	-5.571006	3.725692	-0.416263
H	-4.959857	4.573620	-0.565231
C	-6.003150	2.983446	-1.533299
O	-6.672065	1.927438	-1.412759
N	-5.636692	3.523702	-2.708157
H	-5.207165	4.478945	-2.726861
C	-7.021314	0.276150	2.535056
H	-6.371880	-0.507817	2.114292
H	-7.972941	0.254645	1.987883
H	-7.209654	0.046361	3.587922
C	6.035175	2.397131	2.543098
O	6.375033	1.523131	3.385002
N	6.244074	2.164873	1.189598
C	5.875522	3.095394	0.319695
N	5.296086	4.269191	0.684114
H	5.008462	4.852658	-0.135740
C	5.022526	4.545779	2.002535
C	5.412602	3.639314	2.943105
H	5.225872	3.812596	4.000371
N	6.081683	2.872633	-1.013929
H	6.471381	1.917275	-1.242219
C	5.594136	3.692438	-2.050447
O	5.032189	4.792151	-1.821915
N	5.798917	3.183727	-3.276983
H	6.372122	2.313268	-3.388593
C	4.275792	5.811025	2.271961
H	3.233822	5.704113	1.932692
H	4.719351	6.655317	1.728095
H	4.275197	6.038544	3.341759

Title:	/full_capsule_optimisations C78_AASB
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/686
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	0.44

Factor
Cpu	0.28
System	0.08
Elapsed	0.43

Factor
Cpu	0.28
System	0.09
Elapsed	0.44

Type	Value	Units
Electrostatic Energy	-2232.3569	eV
Kinetic Energy	2082.9876	eV
Coulomb (Steric+OrbInt) Energy	51.3838	eV
XC Energy	-2174.4772	eV
Solvation	-2.3585	eV
Dispersion Energy	-35.8526	eV
Total Bonding Energy	-2310.6739	eV


Sum-of-Fragments:	0.00001881861128
Orthogonalized Fragments:	0.02136369902941
SCF:	0.00734599471166

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