alpha-_W18O54(SeO3)2__4-_BP86_GO-PBE0_SP_Vacuum_TZP

ATOM INFO

Atomic coordinates [Å]

148
alpha-_W18O54(SeO3)2__4-_BP86_GO-PBE0_SP_Vacuum_TZP_TMA
C	-7.170681	-2.840178	1.245859
C	-8.734880	-3.104060	-0.639072
H	-9.336472	-2.286031	-0.229122
H	-8.810085	-3.112359	-1.731425
H	-9.073070	-4.062356	-0.230500
H	-7.725287	-1.971849	1.615799
H	-7.585745	-3.765318	1.660676
H	-7.483381	-0.782811	-0.509853
H	-5.800171	-1.394016	-0.471915
H	-6.111217	-2.753562	1.513137
C	-6.812431	-1.581710	-0.841362
H	-6.807511	-1.658825	-1.932618
N	-7.299101	-2.889093	-0.257464
O	-2.678286	-0.770567	1.554411
O	0.502751	-4.898009	0.634761
O	-1.245758	-6.655539	-0.817589
O	-4.033179	-3.137783	2.524540
O	-2.185059	-4.507303	0.846346
O	-3.679625	-2.561624	-0.224117
O	-1.151951	-2.686296	2.646902
O	-1.085681	-2.481697	-0.333898
Se	0.197974	-1.251422	-0.251233
W	-2.703300	-2.719351	1.481369
W	-0.990129	-4.941040	-0.624318
O	-2.828047	-0.403385	-1.605399
O	0.375477	-4.581609	-1.972618
O	-4.263329	-2.488983	-3.008549
O	-2.314131	-4.191921	-1.838595
O	-1.410669	-1.996978	-3.265073
W	-2.847076	-2.308011	-2.013296
O	-0.461814	0.510184	-3.138545
O	2.369792	0.795138	1.405660
O	2.612573	-4.067577	-0.684458
O	2.836050	-5.112089	-3.346260
O	3.071192	-5.687126	1.626575
O	-0.125472	-0.925416	-5.633647
O	4.888173	-0.386306	2.167804
O	1.103447	-2.892468	-3.977966
O	3.584991	-2.847218	1.536943
O	2.019585	-0.381665	-3.798164
O	2.328804	-1.209235	3.239179
O	3.587154	-0.841700	-0.346846
O	1.114208	-1.657688	-1.716324
O	1.229802	-1.962761	1.006457
W	0.213824	-1.136214	-3.951896
W	3.315035	-0.896627	1.595031
W	2.051363	-3.774510	-2.531514
W	2.223912	-4.202375	1.225929
O	2.245064	1.130703	-1.561737
O	-0.179565	-0.198543	3.041955
O	4.677533	0.174221	-2.807802
O	0.339981	-2.190552	5.076820
O	3.403359	-2.367974	-2.646555
O	1.405653	-3.695353	2.903856
W	3.163336	-0.469487	-2.221786
W	0.523711	-1.989141	3.370157
O	-2.386578	4.493361	1.890498
O	-4.896748	5.303499	0.764074
O	-5.016649	0.144475	3.001255
O	-4.399117	2.657256	1.804661
O	-4.620771	0.518422	0.199732
O	-2.377595	1.347119	3.182208
O	-2.451759	1.941405	0.272982
Se	-0.703544	1.632472	0.172371
W	-3.787850	0.800111	1.965777
W	-3.728134	4.010063	0.577791
O	-2.502402	4.780499	-0.727260
O	-5.288615	0.799939	-2.551418
O	-4.516738	2.972830	-0.880315
O	-2.656403	2.027102	-2.707583
W	-3.954674	1.211771	-1.516538
O	-0.274021	5.309582	0.554914
O	-0.865649	6.875782	-1.772402
O	-0.607796	6.309528	3.223895
O	-1.191636	2.443112	-5.169222
O	3.868770	2.949271	2.620118
O	-1.117956	4.296772	-3.012421
O	1.390534	4.362359	2.495738
O	1.034819	2.752546	-3.370009
O	1.371336	1.939377	3.653919
O	2.357558	3.172243	0.181513
O	-0.257671	2.779081	-1.109516
O	-0.132973	2.487904	1.612069
W	-0.894141	2.394066	-3.466725
W	2.244924	2.661392	2.065874
W	-0.689105	5.182687	-1.340141
W	-0.523175	4.769422	2.417881
O	3.626438	3.525951	-2.384734
O	-0.682707	1.200640	5.530608
O	1.187616	4.835133	-1.693576
O	-0.789164	3.510915	3.874635
W	2.069878	3.078375	-1.750288
W	-0.548145	1.560068	3.845332
C	-6.457914	-4.023451	-0.792509
H	-6.562289	-4.050461	-1.881725
H	-6.810529	-4.958301	-0.343573
H	-5.413470	-3.824965	-0.524462
C	-3.984996	7.734764	-1.154288
H	-4.537154	8.326514	-1.892870
H	-3.135447	7.226645	-1.621550
H	-4.635914	7.007134	-0.656976
N	-3.440923	8.680997	-0.106562
C	-4.579040	9.436292	0.518577
C	-2.474122	9.632920	-0.759784
C	-2.716472	7.900158	0.967744
H	-5.099076	10.004692	-0.259978
H	-5.260958	8.713795	0.978417
H	-4.178859	10.114794	1.279475
H	-3.008877	10.207194	-1.524164
H	-2.068726	10.303316	0.005673
H	-1.675665	9.035646	-1.215381
H	-1.873951	7.377800	0.506036
H	-3.415572	7.178906	1.402222
H	-2.357028	8.602696	1.726658
C	7.397347	1.692097	1.392959
H	7.428147	2.759183	1.636452
H	6.640430	1.184180	2.001036
H	8.382200	1.235830	1.541345
N	7.009700	1.541187	-0.055508
C	5.661265	2.185054	-0.278496
C	8.022435	2.210369	-0.939405
C	6.930543	0.072799	-0.402144
H	5.732272	3.244080	-0.012335
H	5.385766	2.068609	-1.330734
H	4.934777	1.687355	0.367922
H	8.056856	3.276783	-0.692945
H	9.002021	1.750666	-0.770506
H	7.714741	2.077377	-1.981629
H	6.564811	-0.021514	-1.430468
H	6.228184	-0.398860	0.292220
H	7.930746	-0.360557	-0.291866
C	1.728300	-7.614125	-1.076476
H	1.606549	-6.891348	-0.265185
H	1.628105	-7.111300	-2.043337
H	0.992147	-8.417922	-0.978116
N	3.115200	-8.209089	-0.982420
C	3.292859	-8.827387	0.379059
C	4.147818	-7.121155	-1.173658
C	3.278275	-9.250294	-2.052740
H	3.189790	-8.031883	1.126340
H	2.521785	-9.592471	0.520864
H	4.289569	-9.278976	0.432693
H	4.037623	-6.407135	-0.350925
H	5.140328	-7.585726	-1.154983
H	3.956669	-6.622857	-2.131594
H	3.144282	-8.769702	-3.027405
H	2.520272	-10.027510	-1.909321
H	4.282154	-9.682516	-1.979446

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-823.092859	eV
Kinetic Energy	999.721474	eV
Coulomb (Steric+OrbInt) Energy	-310.183508	eV
XC Energy	-1157.696856	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1291.251749	eV

Fit Test

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


Sum-of-Fragments:	0.00001105570327
Orthogonalized Fragments:	0.00994094711170
SCF:	0.01189649378612

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

Dipole moment

X	Y	Z	Total
0.19496060	-1.60212061	-1.33843589	2.087630

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
141.47877246	-64.64255722	-1.66470367	184.27819148	20.43021217	-325.75696394

Timing

Factor
Cpu	16632.96852800
System	177.26175400
Elapsed	17979.99423504

Input file

Report data

This HTML file

Title:	alpha-_W18O54(SeO3)2__4-_BP86_GO-PBE0_SP_Vacuum_TZP_TMA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327885
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C16H48N4O60Se2W18
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

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

Dipole moment

Quadrupole moment

Timing

Input file

Charge:	0
Multiplicity:	1