_W10O32__4-_BP86_no_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

110
_W10O32__4-_BP86_no_TZP_TMA
W	2.281902	-0.179935	2.140354
W	-2.429343	0.061189	2.250742
W	2.164612	-0.286009	-1.751048
W	-2.543034	-0.105570	-1.641945
W	0.032968	2.291910	2.091212
W	-0.191236	-2.413795	2.294766
W	-0.088007	2.153037	-1.802422
W	-0.280203	-2.562421	-1.593666
W	-0.013635	0.046940	4.569563
W	-0.247659	-0.306377	-4.078698
O	-0.076573	-0.042601	2.204081
O	-0.183533	-0.204699	-1.711956
O	1.926459	1.760232	2.010205
O	-1.896807	1.944700	2.116835
O	1.736809	-2.053116	2.181961
O	-2.072591	-1.869625	2.279431
O	1.807996	1.632513	-1.800368
O	-2.021360	1.794853	-1.686140
O	1.648073	-2.194054	-1.639470
O	-2.181078	-2.036301	-1.528291
O	0.070721	1.926997	4.014105
O	-0.106754	-1.871078	4.172760
O	-0.165037	1.615698	-3.681866
O	-0.326971	-2.181312	-3.520238
O	-0.028461	2.168872	0.141739
O	-0.235583	-2.430552	0.338636
O	1.880595	-0.061564	4.044028
O	-1.923102	0.118131	4.145155
O	1.658856	-0.366284	-3.651153
O	-2.139595	-0.197897	-3.550647
O	2.162105	-0.232490	0.181229
O	-2.434215	-0.024889	0.300270
O	4.029633	-0.251909	2.262107
O	-4.167962	0.151852	2.475708
O	3.905083	-0.392423	-1.994414
O	-4.291039	-0.035097	-1.781317
O	0.039236	0.117693	6.312297
O	-0.297530	-0.380330	-5.822259
O	0.140419	4.043563	2.193505
O	-0.284939	-4.145140	2.547750
O	-0.029396	3.889212	-2.055682
O	-0.353476	-4.311231	-1.725131
H	4.346870	-6.309316	0.349891
H	5.655420	-5.162591	0.779454
N	4.193770	-4.395691	-0.555419
C	3.288325	-4.883836	-1.660506
H	2.719034	-4.615529	0.972419
H	5.634972	-5.933019	-0.843243
C	5.100931	-3.315850	-1.090140
C	3.347806	-3.819815	0.560897
C	5.018575	-5.532892	-0.030807
H	2.691691	-4.031615	-2.007992
H	3.909039	-5.291918	-2.465550
H	2.628591	-5.656738	-1.253174
H	5.750307	-2.978374	-0.275491
H	4.496432	-2.474426	-1.450811
H	5.698758	-3.735235	-1.906943
H	4.009771	-3.414112	1.331659
H	2.722341	-3.029465	0.138054
N	-4.141823	4.201399	-0.077752
C	-4.170067	4.107052	-1.584026
C	-2.735224	4.520722	0.372564
C	-5.073987	5.281467	0.386008
C	-4.570692	2.876630	0.509977
H	-3.859944	5.072206	-1.998604
H	-3.471956	3.314221	-1.885009
H	-5.191141	3.864318	-1.897808
H	-2.713654	4.563573	1.465372
H	-2.441438	5.479540	-0.066447
H	-2.074965	3.722721	0.024391
H	-5.040521	5.329390	1.479495
H	-4.751143	6.236391	-0.042260
H	-6.089045	5.042777	0.050996
H	-3.895381	2.101973	0.138418
H	-5.598263	2.674370	0.191362
H	-4.498658	2.930675	1.600178
N	-4.460232	-4.161719	0.272671
C	-4.461425	-4.229518	-1.235752
C	-3.098608	-4.571789	0.784716
C	-4.756539	-2.744251	0.705099
C	-5.504328	-5.083647	0.829230
H	-3.684811	-3.545459	-1.603993
H	-4.244240	-5.260145	-1.536789
H	-5.449405	-3.923787	-1.596322
H	-3.082235	-4.472270	1.873865
H	-2.352498	-3.904810	0.346248
H	-2.912202	-5.606535	0.479925
H	-4.722964	-2.691790	1.797201
H	-3.989505	-2.090442	0.283279
H	-5.745969	-2.467991	0.326722
H	-5.282532	-6.106930	0.507951
H	-6.486137	-4.775605	0.453994
H	-5.482707	-5.020061	1.922234
N	4.104112	4.011420	0.289993
C	2.762630	4.443604	-0.256359
C	5.180347	4.896342	-0.265505
C	4.080577	4.109962	1.795957
C	4.372681	2.578643	-0.108299
H	2.611138	5.498121	-0.003995
H	2.754215	4.292711	-1.339806
H	1.986184	3.829659	0.206498
H	6.148147	4.566312	0.126999
H	4.983556	5.930019	0.038426
H	5.171294	4.817223	-1.357686
H	5.061499	3.808706	2.178890
H	3.861236	5.146571	2.073749
H	3.299570	3.433259	2.166495
H	4.382055	2.510916	-1.199979
H	3.566974	1.959696	0.295033
H	5.336092	2.277027	0.315337

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-535.522019	eV
Kinetic Energy	572.037086	eV
Coulomb (Steric+OrbInt) Energy	-143.516476	eV
XC Energy	-589.936538	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-696.937948	eV

Fit Test

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


Sum-of-Fragments:	0.00000000043615
Orthogonalized Fragments:	0.00161136941526
SCF:	0.00379944382455

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
0.34690168	0.07074608	-1.01710062	1.019558

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
119.59663010	-3.60634266	-10.23095935	115.53128791	4.27235226	-235.12791801

Timing

Factor
Cpu	7072.26533600
System	319.22946500
Elapsed	7546.84819603

Input file

Report data

This HTML file

Title:	_W10O32__4-_BP86_no_TZP_TMA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312930
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C16H48N4O32W10
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
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