/B3LYP/PMo P01Mo09O31-1H

Title:	/B3LYP/PMo P01Mo09O31-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93824
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo9O31P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

42
/B3LYP/PMo P01Mo09O31-1H
Mo	0.406400	-2.376000	2.922600
O	3.393900	-3.697600	-0.164600
Mo	-0.174400	2.013400	-2.607300
Mo	0.046200	2.391200	2.743200
Mo	2.048400	-2.614900	-0.148600
Mo	2.401700	2.849700	-0.055300
Mo	-2.414800	2.814500	0.378800
O	3.582100	4.064000	0.255700
O	-3.601100	3.988200	-0.033800
Mo	-2.506000	0.014900	2.391500
Mo	2.875500	-0.060200	2.356900
Mo	2.876200	0.377900	-2.358100
O	1.020500	-0.852100	0.880300
O	-0.812700	-0.851900	-0.944100
O	0.921700	1.034400	-0.852100
O	-0.811800	0.897100	0.987800
O	-3.074400	-1.087700	0.912800
O	2.651700	-1.209000	-1.403400
O	4.088500	0.253400	3.543500
O	3.067300	1.329500	1.169200
O	0.217200	3.520800	4.024800
O	1.267500	1.116700	3.122100
O	-1.217100	0.901900	-3.407000
O	-1.160900	-1.333500	2.836400
O	-1.426800	2.590400	-1.202600
O	-0.179500	3.386000	-3.654700
O	1.142400	3.145200	1.353000
O	0.915700	-3.373500	-1.200100
O	3.471500	-1.473600	1.449500
O	4.093400	-0.001400	-3.510900
O	3.594400	1.711700	-1.356500
O	-3.368200	1.522300	1.305700
O	1.756300	-1.396000	3.598000
O	1.524900	1.129400	-3.361600
O	-1.549600	1.404100	3.338800
P	0.007000	-0.006800	-0.032000
O	-3.753700	-0.295400	3.513000
O	-1.422300	3.567100	1.676600
O	1.131400	-3.353700	1.537600
O	1.477600	3.464800	-1.441000
O	0.059600	-3.544600	4.132000
H	-3.907100	-1.561500	1.130600

MOLECULAR INFO

Charge:	-2
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
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

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-274.2700	eV
Kinetic Energy	381.4380	eV
Coulomb (Steric+OrbInt) Energy	-166.6725	eV
XC Energy	-350.9363	eV
Solvation	-5.8583	eV
Total Bonding Energy	-416.2992	eV

Fit Test

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


Sum-of-Fragments:	0.00000000067359
Orthogonalized Fragments:	0.00037166791016
SCF:	0.00016641565332

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
-13.13669127	-7.23432662	-0.63600734	15.01041786

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
12.51491922	17.64822318	-12.24375254	-10.21635785	5.14730166	-2.29856137

Timing

Factor
Cpu	756.50
System	30.03
Elapsed	795.18

Report data

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