/full_capsule_optimisations C76

ATOM INFO

Atomic coordinates [Å] (optimized)

328
/full_capsule_optimisations C76_AASB
C	-3.259626	1.412294	-0.111657
C	-3.120378	1.135501	1.263860
C	-2.504589	2.153067	2.050753
C	-1.866194	1.835499	3.307813
C	-1.903551	0.534034	3.779690
C	-3.010111	-1.311237	0.669975
C	-3.078603	-0.256781	1.695472
C	-2.546785	-0.513756	2.990052
C	-2.392661	-2.528132	1.028130
C	-1.796619	-2.735417	2.319454
C	-1.869824	-1.746284	3.292089
C	-3.079258	-0.985560	-0.759292
C	-2.414113	-1.833523	-1.762821
C	-3.343722	0.358361	-1.107146
C	-2.083852	-1.271840	-3.025766
C	0.504379	2.038253	3.922628
C	0.467599	0.683475	4.442067
C	-0.655263	2.627413	3.415135
C	-0.731944	-0.042458	4.432417
C	-0.721538	-1.460839	4.138139
C	1.700914	0.026038	4.038806
C	1.710440	-1.336418	3.786464
C	0.489929	-2.112842	3.878498
C	0.621390	3.731257	1.613614
C	1.805149	3.022622	2.069689
C	-0.594405	3.473890	2.239265
C	1.751743	2.199352	3.191560
C	2.446601	0.938107	3.177587
C	2.541870	2.610337	0.908421
C	3.173364	1.349059	0.830925
C	3.119139	0.477694	2.013332
C	3.212535	-0.966926	1.827323
C	3.510802	-1.459900	0.540146
C	2.503190	-1.853102	2.692749
C	-0.283142	3.400444	-1.998115
C	-0.483500	3.756418	-0.638708
C	0.688047	3.838433	0.173301
C	1.902830	3.203679	-0.254720
C	2.050135	2.656107	-1.546764
C	0.992771	2.921528	-2.468336
C	1.619114	0.978984	-3.817624
C	0.761898	2.045921	-3.596761
C	3.707745	-0.575987	-0.595821
C	3.409562	0.799468	-0.505824
C	2.887381	1.470149	-1.706657
C	2.719407	0.713955	-2.896745
C	-1.740413	3.367851	0.011638
C	-1.764156	3.209926	1.419638
C	-1.313262	2.721787	-2.769163
C	-2.459597	2.272892	-2.120529
C	-2.658222	2.564699	-0.722572
C	-0.670695	1.890185	-3.771950
C	-2.935170	0.921197	-2.365948
C	-2.312473	0.119678	-3.318346
C	-1.189716	0.630418	-4.087898
C	1.938027	-1.340948	-3.730256
C	1.092508	-0.298260	-4.277347
C	-0.293944	-0.479048	-4.346833
C	1.373140	-2.539951	-3.282059
C	2.952706	-2.637723	-1.388092
C	3.460877	-1.336629	-1.790355
C	2.968777	-0.703769	-2.927343
C	1.884282	-3.192925	-2.089142
C	1.836451	-3.012427	2.158904
C	1.978634	-3.387389	0.796548
C	2.987806	-2.705444	0.055605
C	-0.461943	-3.815155	0.729260
C	-0.570008	-3.487151	2.129752
C	0.564880	-3.141342	2.856438
C	0.760640	-3.735772	-1.346431
C	0.796726	-3.858194	0.066131
C	-0.882997	-1.669937	-3.750687
C	-0.071979	-2.674998	-3.252636
C	-0.443730	-3.358129	-2.038743
C	-1.607555	-2.964803	-1.310968
C	-1.616055	-3.285695	0.060379
C	3.354804	-2.235093	6.307465
C	2.338422	-2.536496	7.211176
C	1.787379	-1.569032	8.068106
C	2.305986	-0.264421	8.047310
C	3.357553	0.022942	7.160511
C	3.879511	-0.921981	6.283306
H	1.930424	-3.544821	7.233427
H	3.781443	1.026533	7.115528
C	1.757098	0.865587	8.903141
H	2.597830	1.488822	9.236666
H	1.288770	0.468515	9.809247
C	-1.289582	0.451323	8.949031
H	-2.251806	0.837504	9.311578
H	-0.700339	0.209526	9.839180
C	0.592829	-1.984598	8.908960
H	0.740588	-3.021084	9.240837
H	0.521240	-1.376037	9.815684
C	2.442185	4.668505	5.610447
H	2.624462	5.471263	4.890867
H	2.923125	4.917412	6.567036
H	2.847379	3.722237	5.222065
C	3.164382	-4.378911	5.260861
H	3.647416	-4.891881	4.424119
H	3.246340	-4.995551	6.167189
H	2.104554	-4.201541	5.025787
C	-4.894041	-0.714636	5.572277
H	-5.670143	-0.927852	4.832270
H	-5.361942	-0.498317	6.543318
H	-4.294331	0.147870	5.244279
C	-1.260884	6.154158	4.476001
C	-1.700620	5.549719	5.793123
H	-1.013145	5.883237	6.579009
H	-2.717830	5.878420	6.052468
H	-0.296620	5.723693	4.181670
H	-1.111597	7.234317	4.630621
C	6.168275	-1.906266	3.883095
C	6.033625	-1.253668	5.241107
H	6.071664	-2.031721	6.012329
H	6.856081	-0.544390	5.416463
H	5.269510	-2.499948	3.676519
H	7.026590	-2.595360	3.914486
C	-4.306101	-4.573454	4.261490
C	-3.516183	-4.757750	5.540177
H	-4.137433	-4.429000	6.382375
H	-3.256600	-5.816097	5.690012
H	-4.431369	-3.504094	4.063838
H	-5.308060	-5.004351	4.419268
C	0.524586	3.597272	6.553662
C	1.322013	2.776827	7.351625
C	0.782867	1.745016	8.137563
C	-0.608297	1.546620	8.143485
C	-1.407542	2.391585	7.355164
C	-0.876848	3.403959	6.561609
H	2.400319	2.921585	7.353170
H	-2.491036	2.270310	7.341868
C	-2.999627	-1.871943	6.465053
C	-2.702256	-0.810149	7.318308
C	-1.554351	-0.799071	8.127724
C	-0.696327	-1.910909	8.107314
C	-1.014232	-2.986449	7.261526
C	-2.127696	-2.985439	6.427935
H	-3.365917	0.051412	7.345331
H	-0.365063	-3.860923	7.215979
O	1.016172	4.592375	5.741408
O	-1.745488	4.100367	5.746646
O	-4.090110	-1.900877	5.630349
O	-2.261599	-4.030796	5.534350
O	3.868853	-3.136629	5.404415
O	4.806132	-0.490895	5.356616
C	-3.592396	6.447672	-2.312085
O	-4.504736	6.143592	-3.126884
N	-3.708753	6.063020	-0.983017
C	-2.760069	6.427555	-0.132316
N	-1.643581	7.105134	-0.506909
H	-0.997232	7.293834	0.298923
C	-1.451576	7.491058	-1.811438
C	-2.424349	7.194033	-2.718839
H	-2.332862	7.489543	-3.760956
N	-2.904880	6.122681	1.194323
H	-3.718827	5.489792	1.414532
C	-1.945481	6.406912	2.182701
O	-0.896884	7.055145	1.928565
N	-2.236454	5.947030	3.407310
H	-3.113553	5.397517	3.576869
C	-0.166997	8.191184	-2.114408
H	-0.038059	9.067922	-1.464847
H	0.682993	7.517021	-1.930945
H	-0.141350	8.516106	-3.158636
C	7.122374	0.113396	-2.937593
O	7.239746	1.076485	-3.742558
N	6.888480	0.373953	-1.595174
C	6.789305	-0.647488	-0.756636
N	6.835510	-1.945314	-1.155160
H	6.728750	-2.616300	-0.353975
C	7.056315	-2.274134	-2.470851
C	7.231075	-1.261539	-3.366573
H	7.427014	-1.464780	-4.416270
N	6.643277	-0.394786	0.579191
H	6.531041	0.623993	0.834000
C	6.518917	-1.388409	1.564268
O	6.555879	-2.615827	1.286724
N	6.368420	-0.931639	2.813981
H	6.357961	0.097003	3.012679
C	7.061793	-3.731978	-2.796943
H	7.783208	-4.269939	-2.166584
H	6.068318	-4.164557	-2.604907
H	7.319814	-3.892606	-3.847720
C	-3.777275	-6.178850	-2.713970
O	-3.129273	-6.782184	-3.611238
N	-3.295776	-6.174762	-1.412767
C	-3.990516	-5.540682	-0.479489
N	-5.117359	-4.829473	-0.744606
H	-5.532548	-4.399706	0.120411
C	-5.660813	-4.810481	-2.006649
C	-5.020284	-5.498158	-2.993740
H	-5.410609	-5.520621	-4.008060
N	-3.571733	-5.608468	0.821003
H	-2.660096	-6.118563	0.969536
C	-4.237742	-5.003198	1.900359
O	-5.288086	-4.326660	1.743025
N	-3.681454	-5.206650	3.101957
H	-2.818390	-5.790921	3.198055
C	-6.908675	-4.006939	-2.179554
H	-7.683459	-4.336380	-1.473870
H	-6.708442	-2.944485	-1.976099
H	-7.292829	-4.104789	-3.198968
C	-2.090203	0.066777	-8.460951
H	-3.144363	-0.037762	-8.752293
H	-1.522506	0.146837	-9.393449
C	0.697834	-1.236344	-8.655962
H	1.278030	-2.081792	-9.049999
H	0.281931	-0.717954	-9.526133
C	0.405720	1.828673	-8.568664
H	0.826401	2.779285	-8.924601
H	0.096479	1.278457	-9.462839
C	-4.483305	-2.675408	-4.979787
H	-4.996574	-3.172864	-4.154869
H	-5.122147	-2.678397	-5.875607
H	-4.250094	-1.639115	-4.694023
C	-0.439524	5.350533	-5.035016
H	-0.541170	6.043468	-4.196952
H	-0.165492	5.902705	-5.946073
H	0.339303	4.609083	-4.803498
C	4.658119	-2.167142	-5.648284
H	5.443761	-2.422312	-4.934082
H	4.906989	-2.571242	-6.640560
H	3.701825	-2.589970	-5.304964
C	0.235749	-6.605824	-4.735595
C	0.349180	-5.241179	-5.401862
H	0.759039	-5.387470	-6.412885
H	1.014969	-4.569833	-4.837712
H	-0.344410	-7.272345	-5.388189
H	1.245064	-7.019779	-4.625648
C	-6.083917	3.112648	-4.099569
C	-5.018611	2.370484	-4.890768
H	-5.474541	2.020441	-5.829569
H	-4.631556	1.505820	-4.329369
H	-6.477987	3.933656	-4.714236
H	-6.901711	2.413606	-3.886874
C	5.214385	3.883928	-4.520588
C	4.024927	3.269294	-5.239655
H	3.845057	3.853794	-6.154570
H	3.118898	3.292005	-4.614140
H	6.080649	3.881412	-5.196797
H	4.967183	4.924011	-4.276891
C	-1.763013	3.640402	-6.015371
C	-0.729228	3.281399	-6.876525
C	-0.795253	2.139928	-7.693977
C	-1.942671	1.338369	-7.643830
C	-3.001062	1.715129	-6.791521
C	-2.938679	2.850699	-5.987961
H	0.163823	3.901026	-6.920144
H	-3.893664	1.093775	-6.767278
C	-2.388178	-2.876437	-6.072012
C	-2.644423	-1.742836	-6.836437
C	-1.685330	-1.183425	-7.698114
C	-0.423257	-1.786360	-7.788288
C	-0.168961	-2.950404	-7.032084
C	-1.127205	-3.515784	-6.194396
H	-3.619847	-1.266606	-6.769684
H	0.809626	-3.419167	-7.114506
C	3.583033	-0.186608	-6.399416
C	2.695358	-0.923248	-7.180236
C	1.642365	-0.322342	-7.893345
C	1.498298	1.070425	-7.835407
C	2.398404	1.816036	-7.051032
C	3.430237	1.221012	-6.330130
H	2.809199	-2.003528	-7.238617
H	2.276773	2.895915	-7.011211
O	-3.281486	-3.430420	-5.191318
O	-0.967455	-4.666161	-5.460800
O	4.605891	-0.733575	-5.665847
O	4.345009	1.902265	-5.559894
O	-1.721398	4.719400	-5.167665
O	-3.940632	3.285855	-5.152549
C	-0.573574	-6.788534	2.433025
O	-1.412125	-6.744333	3.374688
N	-1.022740	-6.816215	1.120777
C	-0.128084	-6.855404	0.142081
N	1.211994	-6.910300	0.358037
H	1.768719	-6.905869	-0.527646
C	1.726145	-6.834360	1.631840
C	0.851161	-6.788147	2.676278
H	1.207328	-6.724981	3.701764
N	-0.566797	-6.818887	-1.151240
H	-1.604706	-6.648984	-1.258077
C	0.265988	-6.754067	-2.286160
O	1.514454	-6.860546	-2.205034
N	-0.412074	-6.585258	-3.433136
H	-1.458578	-6.614052	-3.427004
C	3.213807	-6.772867	1.743181
H	3.576875	-5.818133	1.332792
H	3.684869	-7.583750	1.171727
H	3.524684	-6.846565	2.788870
C	-5.050367	3.817875	3.002198
O	-4.527240	4.524585	3.905428
N	-4.988520	4.241212	1.680722
C	-5.550968	3.489223	0.745743
N	-6.188494	2.318611	1.012682
H	-6.539931	1.840847	0.149516
C	-6.252025	1.821411	2.291563
C	-5.708353	2.564567	3.297839
H	-5.736386	2.219692	4.328876
N	-5.498226	3.903421	-0.557019
H	-4.891085	4.750640	-0.720369
C	-5.932708	3.140106	-1.657970
O	-6.572534	2.068089	-1.515796
N	-5.611609	3.677804	-2.845248
H	-5.148165	4.616833	-2.887146
C	-6.884778	0.476849	2.445898
H	-6.202223	-0.299558	2.066423
H	-7.818933	0.412599	1.872794
H	-7.100028	0.270369	3.497918
C	5.982712	2.591950	2.534277
O	6.403591	1.765227	3.387911
N	6.167200	2.330907	1.182961
C	5.717020	3.207747	0.296868
N	5.093258	4.364586	0.641696
H	4.766280	4.914849	-0.185703
C	4.845912	4.669004	1.959287
C	5.299291	3.807907	2.914792
H	5.133513	4.005618	3.971159
N	5.875480	2.939359	-1.032770
H	6.306309	1.997933	-1.248223
C	5.372134	3.727980	-2.083601
O	4.788887	4.821314	-1.878254
N	5.588907	3.194540	-3.297461
H	6.191261	2.342607	-3.396264
C	4.055431	5.910677	2.210767
H	3.000996	5.737946	1.942630
H	4.424901	6.744275	1.599149
H	4.106012	6.193048	3.266096

Title:	/full_capsule_optimisations C76_AASB
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/691
Program:	ADF 2013
Author:	Serapian, Stefano
Formula:	C 172 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	0.40

Factor
Cpu	0.28
System	0.09
Elapsed	0.41

Factor
Cpu	0.29
System	0.09
Elapsed	0.42

Type	Value	Units
Electrostatic Energy	-2211.4269	eV
Kinetic Energy	2066.2669	eV
Coulomb (Steric+OrbInt) Energy	47.2079	eV
XC Energy	-2156.9750	eV
Solvation	-2.3580	eV
Dispersion Energy	-35.3056	eV
Total Bonding Energy	-2292.5908	eV


Sum-of-Fragments:	0.00001876742659
Orthogonalized Fragments:	0.02111968763027
SCF:	0.00727394957132

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