alpha-_PW12O40__3-_PBE0_Vacuum_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

104
alpha-_PW12O40__3-_PBE0_Vacuum_TZP_TMA
P	0.346274	0.152183	-0.378613
W	2.437551	3.022619	-0.120637
W	-2.531614	2.250058	-0.423343
W	-1.726998	-2.729612	-0.470427
W	3.249981	-1.903966	-0.540987
W	-0.007091	2.522476	2.259770
W	0.625456	-2.471847	2.020919
W	0.891774	-2.162270	-3.035944
W	-0.105773	2.758645	-2.785968
W	-2.113500	-0.010835	-2.965357
W	2.901830	0.602353	-2.857436
W	2.786262	0.513618	2.211283
W	-2.146516	-0.472757	2.084377
O	1.064397	1.122314	0.574917
O	-0.656425	0.929854	-1.242009
O	-0.404530	-0.905814	0.450460
O	1.376841	-0.538494	-1.283552
O	1.353486	1.623260	-3.269236
O	-1.020696	0.955002	2.644058
O	-0.562443	-1.024955	-3.448901
O	1.620284	-0.949950	2.584641
O	-2.782504	0.738496	0.745354
O	3.465631	-0.574303	0.801198
O	-2.390040	-1.384673	-1.644754
O	3.143655	1.824621	-1.404195
O	-0.279996	-2.911554	-1.688522
O	1.031000	3.331257	-1.351456
O	1.925867	-2.650534	0.644438
O	-1.283100	2.848721	0.896596
O	1.518359	1.684662	3.068241
O	-1.293751	1.546083	-3.682044
O	-0.932735	-1.713442	2.855715
O	2.103482	-0.903653	-3.757967
O	3.380714	2.061823	1.254282
O	-2.755048	-1.903872	0.939590
O	3.903714	-0.698782	-1.848547
O	-3.169289	1.150111	-1.860894
O	-1.620583	3.288760	-1.724323
O	2.349044	-2.842144	-1.968924
O	1.252449	3.603462	1.301286
O	-0.604406	-3.451090	0.901721
O	3.408803	4.403610	-0.259703
O	-3.914193	3.166283	-0.091392
O	-2.708331	-4.063522	-0.842082
O	4.559652	-2.946122	-0.289935
O	-0.448562	3.610120	3.488856
O	1.087768	-3.675192	3.113293
O	0.821696	-3.367308	-4.227095
O	0.012650	4.025859	-3.886813
O	-3.238252	-0.435438	-4.151161
O	4.033380	1.129855	-3.985381
O	3.971006	0.399521	3.410792
O	-3.425803	-0.436142	3.199486
N	-6.352468	-1.008670	0.206286
C	-7.741678	-1.015661	-0.317568
C	-5.432950	-0.426387	-0.819003
C	-6.290298	-0.181967	1.447528
C	-5.917124	-2.402716	0.515990
H	-8.041208	0.008379	-0.533447
H	-7.770834	-1.608742	-1.229604
H	-8.403357	-1.448664	0.430870
H	-4.420164	-0.440728	-0.425757
H	-5.737720	0.597768	-1.023464
H	-5.490317	-1.027786	-1.724321
H	-5.280549	-0.216183	1.852434
H	-6.555407	0.843249	1.195389
H	-6.994189	-0.589555	2.171529
H	-5.976313	-2.995150	-0.395265
H	-6.577058	-2.813357	1.278484
H	-4.885073	-2.372519	0.867390
N	3.143924	5.466657	3.946942
C	2.669014	6.053311	2.656378
C	4.198534	6.335071	4.528765
C	1.996357	5.362066	4.894708
C	3.700832	4.101480	3.699758
H	2.243168	7.034275	2.860208
H	3.515678	6.135592	1.977550
H	1.926759	5.383667	2.222439
H	4.524434	5.909752	5.476246
H	3.791211	7.332025	4.687416
H	5.036158	6.381716	3.835384
H	2.347460	4.899420	5.815444
H	1.620659	6.363594	5.097628
H	1.214072	4.752664	4.441805
H	4.474125	4.168113	2.937532
H	2.899869	3.452631	3.353867
H	4.113828	3.720694	4.632228
N	1.828438	-6.429166	-1.369052
C	1.043179	-6.378159	-2.636400
C	3.195634	-5.877802	-1.612189
C	1.138417	-5.603969	-0.330096
C	1.929272	-7.834039	-0.900309
H	0.982022	-5.347398	-2.980835
H	1.545769	-6.990792	-3.382995
H	0.044193	-6.763874	-2.441595
H	3.750485	-5.891630	-0.676105
H	3.093416	-4.850946	-1.961760
H	3.691429	-6.496951	-2.357928
H	1.716878	-5.643860	0.590840
H	1.073668	-4.578203	-0.682425
H	0.140914	-6.007139	-0.168421
H	2.429804	-8.429397	-1.662073
H	0.927108	-8.220043	-0.723131
H	2.502155	-7.855111	0.024757

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-630.734070	eV
Kinetic Energy	918.934352	eV
Coulomb (Steric+OrbInt) Energy	-336.232416	eV
XC Energy	-858.153744	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-906.185878	eV

Fit Test

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


Sum-of-Fragments:	0.00000731794342
Orthogonalized Fragments:	0.00586206841972
SCF:	0.00744686780772

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
-2.61162774	-2.43623849	4.62377540	5.226333

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
23.19482568	47.98581530	35.65573056	98.19313141	120.13842419	-121.38795709

Timing

Factor
Cpu	95997.52766000
System	2359.30964300
Elapsed	101796.75974917

Input file

Report data

This HTML file

Title:	alpha-_PW12O40__3-_PBE0_Vacuum_TZP_TMA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327912
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C12H36N3O40PW12
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

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