/M06L/V V10O28-2H

Title:	/M06L/V V10O28-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93630
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O28V10
Calculation type:	Single point (Solvation)
Method(s):	DFT ( M06-L == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

40
/M06L/V V10O28-2H
O	5.117600	7.177100	10.840400
O	3.906400	4.824600	6.210900
V	4.578500	6.743200	6.324200
O	8.083400	4.507700	8.352400
O	6.290700	5.811400	6.624700
O	5.279700	8.186100	7.217000
O	4.658500	7.148000	4.759500
V	3.695300	4.108600	7.752000
V	5.759700	2.775600	9.840400
O	7.301400	2.239100	9.708500
O	3.571100	3.815000	9.884700
O	2.099200	5.036800	8.214200
O	5.289500	2.531100	11.603500
V	5.280400	8.127600	9.058500
V	2.395800	6.930000	8.597600
O	6.895100	6.987900	8.934800
O	5.886500	9.557900	9.511200
V	4.458500	5.600800	10.693000
O	2.664700	6.134200	10.374000
O	4.688600	1.370100	9.317600
V	1.627500	4.294600	10.153000
V	2.870800	1.582500	9.389600
O	3.037200	2.532200	7.604500
O	0.075800	5.204900	10.099300
O	1.259900	2.722900	9.512500
O	2.877400	1.522900	11.230300
O	2.262700	0.153000	8.937300
V	6.530600	5.414800	8.300800
O	0.854200	7.466500	8.730700
O	4.583300	5.893400	8.561800
O	5.491800	3.574300	8.071200
O	3.464400	8.338900	9.126400
V	3.585200	2.964000	12.121700
O	4.249700	4.882600	12.234100
O	1.866100	3.895800	11.825600
O	3.509200	2.559400	13.686600
O	6.055900	4.671800	10.228800
O	2.870000	7.177500	6.838300
H	8.046100	3.618700	8.803300
H	0.114500	6.089700	9.640000

MOLECULAR INFO

Charge:	-4
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	-256.4775	eV
Kinetic Energy	290.8588	eV
Coulomb (Steric+OrbInt) Energy	-60.7795	eV
XC Energy	-307.7662	eV
Solvation	-21.6471	eV
Total Bonding Energy	-355.8116	eV

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
-78.32994036	-93.28014791	-177.17721122	215.00820850

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
569.58052030	-447.52241232	-792.62823744	348.93280916	-914.44077851	-918.51332946

Timing

Factor
Cpu	916.43
System	15.08
Elapsed	942.14

Report data

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