_W10O32__4-_PBE0_Vacuum_TZP_Li

Title:	_W10O32__4-_PBE0_Vacuum_TZP_Li
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327899
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	Li4O32W10
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

46
_W10O32__4-_PBE0_Vacuum_TZP_Li
W	0.870517	2.776952	-0.915911
W	-1.868757	0.786014	2.300051
W	1.852980	-0.798011	-2.296528
W	-0.884658	-2.795361	0.917091
W	-2.300646	1.861022	-0.792349
W	1.300783	1.704098	2.178781
W	-1.316169	-1.717928	-2.176239
W	2.285571	-1.876545	0.794055
W	-1.067464	3.853636	1.491168
W	1.053593	-3.867194	-1.491624
O	-0.496178	1.770904	0.688617
O	0.481808	-1.785569	-0.686590
O	-0.814823	2.528686	-1.854394
O	-3.027087	0.915774	0.743721
O	2.096355	2.400944	0.546833
O	-0.117812	0.790707	3.145094
O	0.101673	-0.802710	-3.141993
O	-2.110211	-2.417529	-0.544674
O	3.012148	-0.928732	-0.740442
O	0.800140	-2.546463	1.855176
O	-2.396758	3.491489	0.137993
O	0.492402	3.365802	2.520310
O	-0.506842	-3.379374	-2.519086
O	2.382477	-3.506115	-0.137404
O	-1.756987	0.068964	-1.441421
O	1.740226	-0.084942	1.445291
O	0.147009	4.227547	0.039075
O	-2.050593	2.629003	2.617479
O	2.035767	-2.641479	-2.615966
O	-0.160981	-4.243777	-0.038785
O	1.320145	0.961611	-1.559584
O	-1.335211	-0.976495	1.561808
O	1.817284	3.628192	-2.018149
O	-2.889656	0.201197	3.504784
O	2.873505	-0.213329	-3.501776
O	-1.832014	-3.645960	2.019157
O	-1.486792	5.376323	2.078310
O	1.473322	-5.389301	-2.079975
O	-3.630918	2.051321	-1.807154
O	2.557693	1.779732	3.296948
O	-2.571897	-1.793257	-3.295743
O	3.616881	-2.065999	1.807675
Li	0.385563	-0.987152	2.814927
Li	2.905473	0.833991	-0.100714
Li	-2.902858	-0.848210	0.114827
Li	-0.409641	0.978776	-2.835132

MOLECULAR INFO

Charge:	0
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-392.131762	eV
Kinetic Energy	512.755365	eV
Coulomb (Steric+OrbInt) Energy	-150.662211	eV
XC Energy	-452.269939	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-482.308547	eV

Fit Test

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


Sum-of-Fragments:	0.00000609558500
Orthogonalized Fragments:	0.00441553958422
SCF:	0.00431546379076

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
0.01447801	0.01344166	-0.02573188	0.029031

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
15.38244052	12.63879666	4.91115390	-27.03383594	-17.54617306	11.65139542

Timing

Factor
Cpu	9880.40543700
System	318.21976400
Elapsed	10273.53262997

Input file

Report data

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