/Explicit_Counterions/Alkyl_Ammonium TEA3_PW12O40

ATOM INFO

Atomic coordinates [Å] (optimized)

140
/Explicit_Counterions/Alkyl_Ammonium TEA3_PW12O40_
W	-5.040791	-5.213841	10.990563
W	-1.079907	-1.934924	11.038990
W	-3.221311	0.797703	10.624535
W	-7.348054	-2.269208	10.541287
W	-3.911962	-2.222889	9.003024
O	-3.522453	-1.559639	11.369160
O	-3.647042	-0.286371	9.047629
O	-5.785539	-1.936330	9.427834
O	-1.998097	-2.390995	9.373019
O	-3.949752	-2.525926	7.288217
O	-6.578647	-4.034771	10.825921
O	-7.529082	-0.338457	10.789335
O	-5.125744	0.935556	10.980557
O	-1.467562	-0.064437	10.614977
O	-8.335093	-2.474579	12.215459
O	-1.467808	-3.726830	11.687908
O	-8.589740	-2.581247	9.361030
O	-2.869213	2.333133	9.879433
O	-5.474268	-6.553485	9.965973
O	-4.165068	-4.002211	9.747212
W	-6.660489	0.752872	12.159119
W	-2.215561	-4.919895	13.027858
W	-5.410987	-4.964513	14.459530
W	-7.712399	-2.018513	14.013591
P	-4.362962	-2.027310	12.597864
O	-3.788779	-1.379751	13.894620
O	-5.847873	-1.590901	12.410502
O	-4.288187	-3.581329	12.715156
O	-3.273044	-5.770793	11.620834
O	-5.729425	-5.804438	12.722920
O	-9.175995	-2.183441	14.941423
O	-0.945124	-1.439765	12.912587
O	-1.746269	-3.535105	14.308225
O	-0.941759	-6.086298	13.262128
O	-5.405446	1.137090	13.597094
O	-7.808830	-0.147251	13.460981
O	-2.990144	1.171598	12.516460
O	-6.929014	-3.799968	14.139033
O	-7.480405	2.274813	11.954707
O	-3.554283	-5.575128	14.294144
O	-6.056021	-6.156441	15.552943
W	-3.618563	1.067361	14.357858
W	-1.473593	-1.665406	14.773840
W	-4.663572	-1.715749	16.207541
O	-6.406696	-1.517633	15.363171
O	-2.718167	-1.902035	16.263079
O	-4.787566	-3.582898	15.678258
O	0.058841	-1.702887	15.599392
O	-1.912891	0.236145	14.838418
O	-4.366780	0.199596	15.941457
O	-3.384228	2.694625	14.930356
O	-5.062250	-1.776044	17.901053
O	0.586487	-2.068714	10.550375
N	-1.582237	-7.324300	17.758166
H	-2.130918	-7.168014	6.161174
N	-5.148959	2.480336	5.900530
C	-1.326255	-8.654413	17.035951
C	-1.326158	-7.452055	19.252091
C	-0.624766	-6.324920	17.106378
C	-3.046172	-6.934084	17.487153
H	0.030759	-2.276692	6.330534
H	-1.652710	-2.789585	6.035079
H	-0.657878	-2.184869	4.703507
N	0.053159	-5.203146	6.343031
C	-4.724297	1.005081	5.900479
C	-6.470789	2.671822	6.630323
C	-4.006803	3.226205	6.592758
C	-5.269232	2.921034	4.430031
H	-1.677557	-8.488812	16.009292
C	-1.981025	-9.880122	17.645208
H	-0.237776	-8.776142	16.999577
H	-2.078358	-8.156833	19.625374
H	-1.549797	-6.473385	19.687021
C	0.076194	-7.894491	19.631335
H	0.379408	-6.734315	17.263182
C	-0.697232	-4.889938	17.591290
H	-0.838882	-6.384522	16.030915
H	-3.044501	-6.516569	16.471604
C	-3.723473	-5.997108	18.474442
H	-3.601483	-7.877407	17.457311
C	-0.065759	-6.596810	5.709845
C	-0.970629	-5.016348	7.452129
C	1.484681	-5.127704	6.877791
C	-0.161472	-4.170933	5.221547
H	0.607916	-6.569766	4.844096
C	-1.462751	-7.026020	5.302831
H	0.356337	-7.297683	6.438892
H	-1.951233	-5.053366	6.961837
H	-0.837842	-3.999474	7.834263
C	-0.888239	-6.023787	8.585444
H	1.570465	-5.943538	7.604083
C	1.920270	-3.812099	7.494821
H	-3.855244	0.965454	5.231390
C	-5.786345	0.008173	5.475476
H	-4.374617	0.785363	6.916812
H	-7.218195	2.127263	6.042002
H	-6.710308	3.737079	6.558902
C	-6.475923	2.223441	8.080017
H	-3.924281	2.787343	7.594213
C	-4.130584	4.735381	6.682520
H	-3.105972	2.943243	6.033607
H	-4.239046	3.124099	4.111889
C	-6.188208	4.091586	4.119032
H	-5.618149	2.039014	3.883544
H	0.110835	-4.341653	17.087665
H	-0.529069	-4.795230	18.671786
H	-1.638409	-4.396574	17.323692
H	0.346322	-8.872567	19.213733
H	0.102675	-7.984401	20.725493
H	0.842355	-7.163033	19.345701
H	-1.770656	-10.722636	16.972741
H	-3.072231	-9.796058	17.726155
H	-1.570829	-10.134136	18.630185
H	-3.217952	-5.032888	18.591187
H	-3.853451	-6.455000	19.462439
H	-4.726372	-5.796121	18.071600
H	-3.273014	5.089537	7.271263
H	-5.039338	5.060349	7.204846
H	-4.077658	5.225338	5.703720
H	-6.207581	1.167678	8.210933
H	-7.499840	2.349311	8.457624
H	-5.818671	2.832662	8.712796
H	-5.309738	-0.981448	5.469067
H	-6.176682	0.190143	4.465866
H	-6.628165	-0.039397	6.177263
H	-5.938165	5.009360	4.661211
H	-7.243921	3.850745	4.292869
H	-6.074102	4.298859	3.045862
H	2.119489	-5.381491	6.019505
H	0.797482	-4.129833	4.690178
C	-0.635613	-2.783681	5.624907
H	-0.897904	-4.617070	4.545570
H	2.929090	-3.971609	7.899579
H	1.284173	-3.491901	8.330612
H	1.989207	-3.002692	6.759276
H	-1.023243	-7.060304	8.251615
H	-1.702396	-5.792490	9.285964
H	0.051642	-5.952551	9.147235
H	-1.364896	-7.997704	4.799859
H	-1.939610	-6.340596	4.590759

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-699.702198	eV
Kinetic Energy	723.248082	eV
Coulomb (Steric+OrbInt) Energy	-149.872175	eV
XC Energy	-776.249432	eV
Solvation	-4.415131	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-906.990844	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000066054
Orthogonalized Fragments:	0.00067697505883
SCF:	0.00087969172300

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-82.60305181	-147.00664904	552.03798316	452.20082638	-374.06590680	-369.59777457

Timing

Factor
Cpu	234307.78505000
System	1124.84232100
Elapsed	237471.64161181

Input file

Report data

This HTML file

Title:	/Explicit_Counterions/Alkyl_Ammonium TEA3_PW12O40_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312996
Program:	AMS 2021.106
Author:	Thompson, Jake
Formula:	C24H60N3O40PW12
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:	2999.89354989
COSMO surface volume:	9246.69165314

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