/Explicit_Counterions/Alkyl_Ammonium TPA3_PW12O40

ATOM INFO

Atomic coordinates [Å] (optimized)

176
/Explicit_Counterions/Alkyl_Ammonium TPA3_PW12O40_
W	-4.439376	-5.148835	9.816424
W	-1.057574	-1.546846	11.285083
W	-3.599305	0.844664	11.554981
W	-7.159662	-2.559844	10.104752
W	-3.705265	-1.549061	9.001216
O	-3.541620	-1.645073	11.485781
O	-3.780382	0.286380	9.688441
O	-5.625473	-1.672500	9.314894
O	-1.817000	-1.549734	9.484403
O	-3.627782	-1.258768	7.287177
O	-6.132765	-4.201750	9.884599
O	-7.662422	-0.873104	10.947629
O	-5.517730	0.602189	11.761381
O	-1.730777	0.283515	11.445437
O	-8.176668	-3.449625	11.523344
O	-1.176676	-3.487398	11.288668
O	-8.282297	-2.628949	8.775323
O	-3.459621	2.570708	11.370390
O	-4.599130	-6.125871	8.384058
O	-3.708082	-3.486736	9.105928
W	-7.045555	-0.183417	12.672751
W	-1.779375	-5.153357	12.092459
W	-4.978656	-6.108820	13.138500
W	-7.719011	-3.536141	13.418000
P	-4.347483	-2.606109	12.414011
O	-3.945829	-2.349653	13.900108
O	-5.875001	-2.341124	12.235768
O	-4.029111	-4.085398	12.034781
O	-2.631349	-5.623191	10.399344
O	-5.093718	-6.362194	11.198901
O	-9.177700	-4.199469	14.099382
O	-1.087703	-1.688616	13.225033
O	-1.597597	-4.219081	13.792211
O	-0.344213	-6.136492	12.042367
O	-5.934737	-0.121316	14.268414
O	-8.088878	-1.617064	13.496837
O	-3.515195	0.604535	13.485108
O	-6.656526	-5.124028	13.056808
O	-8.098407	1.186331	12.888185
O	-3.050869	-6.367301	12.951546
O	-5.478330	-7.670369	13.725436
W	-4.190575	-0.186716	15.128973
W	-1.660853	-2.591853	14.850983
W	-4.873524	-3.534154	15.883006
O	-6.579031	-3.322647	14.987781
O	-2.920727	-3.473322	16.063147
O	-4.656210	-5.128219	14.783684
O	-0.191078	-2.694148	15.779995
O	-2.402869	-0.893663	15.479204
O	-4.867273	-1.622118	16.274847
O	-4.246572	1.173785	16.214367
O	-5.324342	-4.205483	17.426288
O	0.628143	-1.272008	10.944903
H	-1.382986	-4.654049	21.023481
H	-0.484354	-3.902809	8.070418
N	-5.593531	2.769895	6.929409
C	-2.801016	-3.203778	20.217278
H	-3.250486	-5.833824	20.998361
H	-3.073772	-7.577540	20.761657
C	-5.039335	-6.820442	20.289977
C	0.290596	-2.257548	6.861766
H	-1.980147	-3.800017	6.436136
H	-2.751177	-5.306266	5.921693
C	-2.817507	-3.732150	4.446516
C	-6.540752	2.476697	8.103069
C	-6.104642	3.935846	6.095694
C	-4.242021	3.093865	7.582865
C	-5.518941	1.490513	6.078582
H	-1.661846	-7.714761	14.818809
H	-0.820750	-9.244131	15.162051
H	0.089047	-7.718652	15.130026
H	2.605635	-7.745796	20.489299
H	1.242335	-8.879090	20.358253
H	1.224789	-7.603497	21.598736
H	-2.899217	-2.667258	21.170902
H	-3.675259	-3.860749	20.113835
H	-2.847884	-2.460793	19.407652
H	-5.522533	-5.915227	19.894176
H	-5.430670	-7.002809	21.299322
H	-5.336266	-7.667627	19.654350
H	1.851239	-7.936829	2.946250
H	1.118111	-9.502610	3.361243
H	2.430263	-8.845744	4.362892
H	-0.218719	-8.821244	9.627415
H	-1.272609	-8.989504	8.205101
H	-1.558457	-7.678630	9.378647
H	-0.092245	-1.492844	7.550481
H	-0.412338	-2.320179	6.020115
H	1.256843	-1.912649	6.465466
H	-2.223567	-2.872139	4.103412
H	-3.789922	-3.355032	4.788751
H	-2.990670	-4.390858	3.582927
H	-6.170765	1.538171	8.540703
C	-8.024607	2.374650	7.773769
H	-6.371259	3.273017	8.838711
H	-7.047258	3.595102	5.648688
H	-5.387947	4.072254	5.278602
C	-6.303507	5.253083	6.836313
H	-4.446867	3.966661	8.211925
C	-3.036746	3.363852	6.675962
H	-4.037096	2.246525	8.252823
H	-4.837379	0.820357	6.619174
C	-5.108133	1.623285	4.615400
H	-6.520952	1.046700	6.118073
H	-0.979477	-5.753254	4.285391
C	1.535824	-8.578353	3.781669
C	-2.111331	-4.479077	5.583786
C	1.513750	-7.833031	20.562648
H	1.163606	-5.849944	19.783453
H	-0.655031	-3.240553	20.311173
C	0.459680	-3.587700	7.601649
H	1.713737	-4.304898	5.978726
H	-0.170774	-4.217371	4.626293
H	0.170255	-8.563491	5.454974
H	0.925760	-7.954215	7.574313
H	-0.396112	-7.649398	4.051385
H	-2.448279	4.138007	7.191400
H	-3.345488	3.831684	5.729795
C	-2.125501	2.158965	6.423006
H	-6.970140	5.125073	7.701274
C	-6.904540	6.291259	5.882266
H	-5.344324	5.629013	7.220390
C	-8.807262	1.986198	9.033818
H	-8.209289	1.627375	6.988182
H	-8.403534	3.335230	7.396421
H	-4.147202	2.143148	4.508484
H	-5.856097	2.204891	4.059124
C	-5.002027	0.223112	3.999470
H	-3.215973	-7.339206	18.322462
C	-0.866986	-8.178140	15.420753
C	-3.514560	-6.666474	20.333734
H	-2.079450	-8.502178	17.180703
H	-0.339115	-8.529087	17.486052
H	1.167136	-7.118466	18.551311
C	0.837668	-6.878466	19.572586
H	-0.109406	-4.603761	18.606890
H	-0.989107	-6.693381	20.708606
H	-3.511050	-5.596089	18.439023
C	-1.472306	-3.964090	20.171843
H	-1.728650	-4.199029	18.022697
H	-7.036607	7.250892	6.399039
H	-7.887513	5.969013	5.508795
H	-6.250231	6.461523	5.014766
H	-1.251886	2.463540	5.830677
H	-2.626473	1.345017	5.882175
H	-1.759857	1.746011	7.374443
H	-4.241475	-0.383615	4.512295
H	-4.725686	0.296340	2.939389
H	-5.960251	-0.313449	4.062431
H	-8.485034	1.010762	9.425133
H	-9.879720	1.925765	8.806656
H	-8.672972	2.731249	9.831622
H	-1.899062	-5.997053	16.664231
C	-1.175784	-4.673002	18.845734
C	-2.998893	-6.442908	18.915858
H	-0.999504	-8.036626	19.561594
C	-1.129055	-8.012441	16.922417
H	-0.176433	-6.078093	17.067817
C	-0.780244	-8.262413	8.867439
H	0.686224	-6.676988	8.774291
H	1.148184	-3.426189	8.444993
C	-1.154944	-6.530541	17.272621
N	-1.497411	-6.168876	18.726287
C	-0.676530	-6.997330	19.703339
N	0.155436	-5.715673	6.072301
C	1.096590	-6.612520	5.252976
C	-0.649031	-6.535445	7.070354
C	1.083512	-4.717991	6.777854
C	-0.778560	-5.016149	5.071455
H	1.488904	-5.960034	4.461130
C	0.492141	-7.877331	4.658472
H	1.932663	-6.866902	5.915763
H	-1.289489	-7.193431	6.468551
H	-1.306012	-5.834072	7.596990
C	0.160449	-7.345583	8.077225
H	1.724470	-5.342790	7.408854

Title:	/Explicit_Counterions/Alkyl_Ammonium TPA3_PW12O40_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312997
Program:	AMS 2021.106
Author:	Thompson, Jake
Formula:	C36H84N3O40PW12
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Solvent name:	Acetonitrile
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
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:	3458.58784452
COSMO surface volume:	11164.31048347

Type	Value	Units
Electrostatic Energy	-828.107575	eV
Kinetic Energy	897.439057	eV
Coulomb (Steric+OrbInt) Energy	-215.506684	eV
XC Energy	-953.896259	eV
Solvation	-3.728479	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1103.799944	eV


Sum-of-Fragments:	0.00000000054731
Orthogonalized Fragments:	0.00253812233771
SCF:	0.00671822676481

Factor
Cpu	50737.79053800
System	696.72890800
Elapsed	51913.50686193

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

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Timing

Input file

Charge:	0
Multiplicity:	1