/M06L/V V08O24-1H

Title:	/M06L/V V08O24-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93635
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO24V8
Calculation type:	Single point (Solvation)
Method(s):	DFT ( M06-L == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

33
/M06L/V V08O24-1H
V	1.919200	2.251100	10.141700
V	4.412900	4.551700	10.416100
V	4.419900	9.199000	14.518500
O	4.822500	5.236800	8.959900
O	5.503800	3.366100	10.787200
O	0.327700	2.532800	9.736200
O	2.635600	1.355900	8.944200
O	4.400600	5.852300	11.740700
O	5.123200	10.705100	14.451700
O	4.467200	8.628400	16.261900
O	2.858500	9.294300	13.981200
O	2.729800	3.878900	10.294100
O	1.932300	1.347300	11.724800
V	4.290900	1.385900	15.287000
V	3.120600	4.534700	15.191200
V	3.584600	7.299800	17.130500
O	1.747700	4.001800	15.887700
O	2.635000	5.301200	13.655100
O	5.790800	0.823600	14.877700
O	4.040500	1.145600	16.907900
O	3.931500	5.699100	16.262700
O	1.958800	7.594700	17.174900
O	4.256700	3.219300	14.908700
O	4.177400	7.202300	18.677400
V	2.671900	-0.029400	12.646000
O	1.578100	-1.284500	12.714700
O	4.065200	-0.562500	11.932100
O	2.996100	0.523100	14.371200
V	5.411100	7.399600	11.813000
O	4.798400	8.542400	10.779200
O	6.984700	7.066700	11.402200
O	5.394700	8.019900	13.521200
H	3.369700	5.507100	12.982700

MOLECULAR INFO

Charge:	-7
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	-170.4205	eV
Kinetic Energy	251.0193	eV
Coulomb (Steric+OrbInt) Energy	-56.3552	eV
XC Energy	-269.4191	eV
Solvation	-60.9492	eV
Total Bonding Energy	-306.1247	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
-125.59301223	-151.52976537	-441.65391555	483.52151517

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
2258.02287174	-706.75646807	-1841.62176834	1640.54239583	-2307.14225552	-3898.56526757

Timing

Factor
Cpu	390.77
System	13.37
Elapsed	409.91

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