/full_capsule_optimisations C90

ATOM INFO

Atomic coordinates [Å] (optimized)

342
/full_capsule_optimisations C90_SBSB
C	-1.257712	-1.579027	-4.454090
C	-1.084774	-2.730084	-3.588010
C	-0.153115	-1.015525	-5.101145
C	0.179484	-3.287383	-3.412178
C	0.592926	-3.701047	-2.095306
C	-0.546252	-3.499191	1.464288
C	0.035059	-3.465974	2.742071
C	0.327565	-3.613707	0.326469
C	-0.264524	-3.617223	-0.984450
C	-1.590278	-3.040030	-1.167897
C	-1.954050	-2.583990	-2.447306
C	-0.957644	1.251771	-4.552582
C	-2.095856	0.661815	-3.868638
C	-0.001599	0.431279	-5.159052
C	-2.249189	-0.720692	-3.824516
C	-2.682168	-1.340645	-2.594227
C	-3.311884	-0.467332	0.996919
C	-3.243447	-1.101591	2.252994
C	-2.997305	-1.244870	-0.174668
C	-3.028629	-0.587062	-1.457381
C	-2.864593	0.862036	-1.507315
C	-2.375689	1.443143	-2.689074
C	-1.869852	-2.915395	1.282482
C	-2.267149	-2.474972	-0.029527
C	-2.512436	-2.343000	2.394307
C	1.805091	1.861875	-4.267531
C	0.807592	2.708337	-3.639204
C	1.409720	0.739836	-5.003975
C	-0.543586	2.400753	-3.772147
C	-1.413727	2.522820	-2.632072
C	-1.230678	3.105126	1.054675
C	-1.963034	2.750128	2.198295
C	-1.718044	2.656234	-0.221288
C	-0.955408	2.997169	-1.392505
C	0.460909	3.319763	-1.246695
C	1.307803	3.134828	-2.354283
C	-3.142150	0.980396	0.942255
C	-2.677340	1.586728	-0.277830
C	-2.931366	1.677527	2.144094
C	3.218826	-0.598981	-3.978904
C	3.610580	0.561519	-3.206068
C	2.133013	-0.515602	-4.855340
C	2.922234	1.765589	-3.346217
C	2.618890	2.546811	-2.172914
C	2.772239	2.289149	1.560312
C	2.067147	2.791735	2.669272
C	2.355067	2.709525	0.247696
C	3.046722	2.162465	-0.889243
C	3.754547	0.897364	-0.743293
C	3.991877	0.121848	-1.889570
C	0.181608	3.436995	1.204855
C	1.051783	3.291176	0.067098
C	0.752964	3.374203	2.489125
C	1.327443	-2.725316	-4.098957
C	2.454680	-2.804490	-3.182687
C	1.164280	-1.599148	-4.913732
C	3.377010	-1.761455	-3.124246
C	3.857264	-1.317768	-1.838403
C	3.203663	-1.822973	1.814027
C	3.301098	-1.072351	2.998700
C	3.616214	-1.196311	0.585314
C	3.485804	-1.946485	-0.637060
C	2.520052	-3.039362	-0.695474
C	2.002682	-3.410203	-1.952001
C	3.485039	1.025070	1.702926
C	3.750298	0.233927	0.530916
C	3.445357	0.367229	2.942649
C	2.236769	-2.913797	1.757753
C	1.728352	-3.326226	0.473300
C	1.444512	-3.166630	2.891575
C	2.198778	-0.153736	4.862321
C	2.533809	-1.393360	4.177688
C	1.609158	-2.431378	4.122011
C	0.945693	-0.001198	5.463624
C	0.791759	2.303803	4.582722
C	2.088195	2.133478	3.951512
C	2.770316	0.927222	4.083613
C	0.225473	1.251006	5.311388
C	-1.978982	1.687481	4.285995
C	-1.381658	2.760711	3.516186
C	-0.030741	3.069996	3.662434
C	-1.188272	0.939932	5.161488
C	-2.281420	-1.141636	4.400222
C	-3.096388	-0.359961	3.484405
C	-2.943039	1.024057	3.429367
C	-1.340304	-0.506519	5.220120
C	0.307285	-2.278955	4.750415
C	-0.658347	-2.922291	3.881548
C	-1.925347	-2.368168	3.711581
C	-0.021909	-1.087643	5.405920
C	2.000134	-1.598865	9.152956
H	2.876562	-2.212215	9.401745
H	1.549239	-1.314255	10.109798
C	-1.063109	-1.382090	9.378614
H	-1.968205	-1.871043	9.763601
H	-0.431562	-1.184619	10.251131
C	0.660073	1.153757	9.442885
H	0.767030	2.160950	9.868207
H	0.668998	0.464615	10.294025
C	2.701196	-5.329494	5.757014
H	2.887919	-6.124751	5.029645
H	3.181973	-5.588509	6.712027
H	3.107726	-4.378838	5.380147
C	3.428280	4.183151	6.424563
H	4.001543	4.859071	5.784403
H	3.399876	4.579390	7.449725
H	2.402525	4.085149	6.036932
C	-5.118932	-0.030710	6.601511
H	-5.985297	0.222813	5.985885
H	-5.458672	-0.397924	7.580170
H	-4.522756	-0.805724	6.098962
C	-3.314877	-5.867813	4.973761
C	-2.740637	-4.810344	5.902125
H	-3.235113	-4.904321	6.881860
H	-2.910514	-3.797592	5.505990
H	-3.094871	-6.860623	5.390719
H	-4.403167	-5.736292	4.950754
C	6.967242	-0.476991	4.793911
C	5.762648	-0.694993	5.697818
H	6.103756	-1.227194	6.599839
H	4.986190	-1.294607	5.198964
H	7.637685	0.248375	5.276341
H	7.496446	-1.433720	4.713512
C	-2.835034	5.550319	5.803244
C	-2.041396	4.468011	6.521975
H	-1.693328	4.882618	7.480996
H	-1.170478	4.150281	5.929588
H	-3.752025	5.750564	6.373704
H	-2.223899	6.460928	5.802735
C	3.533995	1.889635	7.057654
C	2.411561	2.001459	7.869965
C	1.869442	0.897507	8.556210
C	2.489842	-0.355229	8.425346
C	3.626990	-0.470214	7.598770
C	4.147708	0.620061	6.901556
H	1.937562	2.973476	7.992193
H	4.098360	-1.445599	7.489850
C	0.796660	-4.296507	6.746727
C	1.588860	-3.446202	7.515257
C	1.035074	-2.468273	8.360470
C	-0.363320	-2.361857	8.448354
C	-1.165314	-3.227733	7.675590
C	-0.615475	-4.182901	6.825775
H	2.672263	-3.531388	7.457997
H	-2.247749	-3.141100	7.749748
C	-3.192248	1.102116	7.430303
C	-2.729627	-0.037655	8.081423
C	-1.480035	-0.073388	8.728139
C	-0.687959	1.084705	8.741786
C	-1.165418	2.244662	8.097195
C	-2.392961	2.272309	7.436869
H	-3.340271	-0.938491	8.077242
H	-0.544301	3.138568	8.103632
O	1.274821	-5.254652	5.892055
O	-1.327142	-5.046549	6.029692
O	-4.366716	1.185011	6.729368
O	-2.911963	3.344433	6.753283
O	4.113239	2.923842	6.370379
O	5.229191	0.593419	6.056110
C	-3.800906	-5.464464	-2.204004
O	-3.413642	-5.970285	-3.290502
N	-3.209917	-5.861511	-1.012016
C	-3.697134	-5.387239	0.125136
N	-4.738967	-4.515414	0.185297
H	-5.053697	-4.317241	1.161100
C	-5.303672	-4.008620	-0.962062
C	-4.848822	-4.471998	-2.159161
H	-5.261269	-4.106928	-3.095284
N	-3.125362	-5.779473	1.307279
H	-2.212099	-6.285534	1.186494
C	-3.617385	-5.451634	2.586135
O	-4.721195	-4.871275	2.737007
N	-2.823626	-5.838565	3.599947
H	-1.908340	-6.299355	3.383818
C	-6.340401	-2.949392	-0.783707
H	-5.852348	-2.025564	-0.436302
H	-7.085747	-3.243898	-0.032832
H	-6.846195	-2.738022	-1.730178
C	7.100076	-0.845646	-2.392927
O	7.217758	-0.197825	-3.467680
N	6.999011	-0.164135	-1.186570
C	6.904312	-0.869250	-0.068185
N	6.895832	-2.228947	-0.043046
H	6.891907	-2.615509	0.930645
C	6.967269	-2.963131	-1.201865
C	7.067561	-2.290187	-2.382524
H	7.120453	-2.822676	-3.329305
N	6.811060	-0.211548	1.132151
H	6.689780	0.830421	1.039951
C	6.823297	-0.841392	2.392409
O	6.979808	-2.084416	2.506627
N	6.689164	-0.007586	3.439450
H	6.550978	1.016425	3.259833
C	6.900063	-4.447062	-1.049746
H	5.945787	-4.733800	-0.584775
H	7.705446	-4.809478	-0.395080
H	6.980742	-4.939724	-2.022720
C	-2.594371	5.988707	-1.396372
O	-3.236522	5.852740	-2.471708
N	-3.210153	5.684764	-0.188075
C	-2.547080	5.913354	0.936100
N	-1.288272	6.422593	0.966854
H	-0.927501	6.565151	1.939022
C	-0.585092	6.645134	-0.193546
C	-1.222530	6.441268	-1.380448
H	-0.711403	6.597814	-2.327179
N	-3.145650	5.618869	2.135741
H	-4.011984	5.032109	2.033214
C	-2.536550	5.794348	3.394980
O	-1.456095	6.422332	3.523918
N	-3.217818	5.262635	4.424795
H	-4.108331	4.747381	4.235218
C	0.841064	7.053235	-0.032421
H	1.395575	6.237650	0.457787
H	0.929590	7.945255	0.603095
H	1.294012	7.259302	-1.006803
C	-1.899044	0.157775	-8.889246
H	-2.957297	0.211571	-9.178281
H	-1.327809	0.183699	-9.822815
C	0.686505	-1.468345	-9.136776
H	1.140906	-2.373080	-9.563065
H	0.315059	-0.888700	-9.988984
C	0.806394	1.609593	-9.011429
H	1.319027	2.516361	-9.359968
H	0.406983	1.124862	-9.908876
C	-4.786155	-2.587347	-5.726990
H	-5.450327	-3.164675	-5.078417
H	-5.297444	-2.386329	-6.679618
H	-4.520311	-1.637633	-5.238324
C	0.262512	5.444309	-5.685434
H	0.174886	6.278250	-4.983735
H	0.524398	5.827500	-6.682305
H	1.040460	4.747283	-5.337716
C	4.691096	-2.934694	-6.354586
H	5.521418	-3.275757	-5.730465
H	4.728662	-3.444465	-7.327882
H	3.737098	-3.158932	-5.855399
C	-0.409317	-6.769251	-5.187391
C	-0.169903	-5.497202	-5.985407
H	0.199549	-5.777949	-6.984454
H	0.573045	-4.850875	-5.493464
H	-1.190359	-7.358033	-5.687665
H	0.520025	-7.350862	-5.194901
C	-5.368451	3.512200	-4.290041
C	-4.468470	2.735354	-5.237491
H	-5.025749	2.573580	-6.173511
H	-4.183176	1.760515	-4.814720
H	-5.567995	4.500238	-4.727881
H	-6.318309	2.967474	-4.224596
C	6.260931	2.813788	-5.296429
C	4.996244	2.491689	-6.081818
H	5.023709	3.053303	-7.029020
H	4.095148	2.775664	-5.517962
H	7.123751	2.394204	-5.830710
H	6.366609	3.904860	-5.272494
C	-1.140803	3.689895	-6.478083
C	-0.149075	3.196859	-7.319863
C	-0.338435	2.043234	-8.106322
C	-1.576139	1.383368	-8.050840
C	-2.575578	1.873639	-7.187110
C	-2.376837	2.997500	-6.387439
H	0.803724	3.718903	-7.383139
H	-3.524841	1.344171	-7.133971
C	-2.632372	-2.867791	-6.699254
C	-2.730975	-1.664633	-7.393205
C	-1.675014	-1.163855	-8.174622
C	-0.485731	-1.903824	-8.268175
C	-0.390042	-3.129500	-7.573204
C	-1.435318	-3.621937	-6.796051
H	-3.651291	-1.087351	-7.331060
H	0.531407	-3.703970	-7.652270
C	3.869709	-0.841636	-7.142822
C	2.811016	-1.443066	-7.818529
C	1.786195	-0.694365	-8.424733
C	1.846330	0.707508	-8.363439
C	2.927389	1.317272	-7.689884
C	3.928553	0.571915	-7.070427
H	2.764313	-2.529149	-7.874080
H	2.962343	2.404016	-7.636353
O	-3.621413	-3.402753	-5.915436
O	-1.422767	-4.800195	-6.090621
O	4.870460	-1.517142	-6.496340
O	4.980263	1.076465	-6.345567
O	-1.022135	4.806307	-5.691651
O	-3.283365	3.513971	-5.494070
C	0.205248	-6.823056	2.000085
O	-0.404267	-6.982533	3.090695
N	-0.510657	-6.811106	0.809433
C	0.159701	-6.747145	-0.332019
N	1.515293	-6.674735	-0.397824
H	1.881807	-6.702183	-1.376077
C	2.275234	-6.578365	0.744639
C	1.638680	-6.647622	1.947159
H	2.191101	-6.573213	2.880266
N	-0.537869	-6.751607	-1.512286
H	-1.564167	-6.563611	-1.391170
C	0.053853	-6.744787	-2.791151
O	1.287736	-6.924085	-2.948242
N	-0.814597	-6.573054	-3.800924
H	-1.819453	-6.369254	-3.585763
C	3.740441	-6.373908	0.547949
H	3.903278	-5.421117	0.021432
H	4.171436	-7.175672	-0.067075
H	4.259551	-6.343041	1.509820
C	-5.707854	3.240999	2.889500
O	-5.534274	3.900744	3.949734
N	-5.274837	3.765443	1.679085
C	-5.516139	3.082438	0.569452
N	-6.154872	1.882107	0.556359
H	-6.331424	1.524314	-0.410043
C	-6.557903	1.280996	1.726065
C	-6.346466	1.946075	2.895966
H	-6.643241	1.513852	3.848315
N	-5.103909	3.598712	-0.631245
H	-4.497988	4.452301	-0.536964
C	-5.408664	3.051380	-1.892929
O	-6.144443	2.040154	-2.011707
N	-4.872718	3.718141	-2.932224
H	-4.267758	4.549707	-2.740038
C	-7.148838	-0.085101	1.608305
H	-6.350508	-0.805066	1.372624
H	-7.894792	-0.128876	0.804172
H	-7.615934	-0.386815	2.550307
C	6.027423	3.219298	1.907622
O	6.321307	2.660994	2.997744
N	6.291328	2.571651	0.706196
C	6.021518	3.204763	-0.427288
N	5.491965	4.455196	-0.474193
H	5.365523	4.806863	-1.452775
C	5.165253	5.133286	0.675773
C	5.421342	4.531502	1.870998
H	5.179027	5.022239	2.810536
N	6.286516	2.583671	-1.621328
H	6.607346	1.586901	-1.520290
C	6.044995	3.146940	-2.891420
O	5.644688	4.331347	-3.025881
N	6.300397	2.324696	-3.922578
H	6.636837	1.351529	-3.729481
C	4.549175	6.481792	0.493679
H	3.638942	6.403166	-0.116600
H	5.239592	7.154373	-0.035955
H	4.294519	6.924419	1.461265

Title:	/full_capsule_optimisations C90_SBSB
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/717
Program:	ADF 2013
Author:	Serapian, Stefano
Formula:	C 186 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	0.09
Elapsed	0.38

Factor
Cpu	0.28
System	0.08
Elapsed	0.40

Factor
Cpu	0.29
System	0.08
Elapsed	0.42

Type	Value	Units
Electrostatic Energy	-2359.5175	eV
Kinetic Energy	2180.5891	eV
Coulomb (Steric+OrbInt) Energy	79.6431	eV
XC Energy	-2279.2475	eV
Solvation	-2.5820	eV
Dispersion Energy	-38.6766	eV
Total Bonding Energy	-2419.7913	eV


Sum-of-Fragments:	0.00001932704419
Orthogonalized Fragments:	0.02284401859865
SCF:	0.00772308322447

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