/M06L/W W07O24-2H

Title:	/M06L/W W07O24-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93688
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O24W7
Calculation type:	Single point (Solvation)
Method(s):	DFT ( M06-L == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

33
/M06L/W W07O24-2H
W	3.676200	3.545500	7.233700
W	7.124400	3.783300	9.923300
W	4.447900	1.919000	9.937300
W	4.162400	5.278600	10.258200
W	3.360700	6.800100	7.402500
W	7.137100	7.040700	9.600500
W	4.327300	8.640000	9.914900
O	2.916600	5.311500	8.763600
O	6.015400	5.251600	10.856100
O	5.066800	3.788200	8.916800
O	7.503600	5.292200	8.785200
O	3.065200	2.311100	8.663300
O	4.284300	5.304900	6.609600
O	5.386100	0.776800	8.966900
O	1.891100	6.779900	6.478600
O	7.675100	8.091500	8.316300
O	3.596100	6.708000	11.168800
O	6.029600	8.253000	10.715600
O	8.529800	3.801500	10.941900
O	4.674500	2.513100	6.243500
O	3.531400	9.598200	11.151800
O	5.060500	6.788000	8.932500
O	2.821300	8.010000	8.801400
O	4.871300	9.795900	8.691200
O	2.105000	3.535100	6.451900
O	7.590000	2.449100	8.638500
O	3.538500	3.841100	11.113900
O	6.036100	2.551300	10.928300
O	8.449300	7.048400	10.766000
O	4.366800	8.154100	6.508500
O	3.601700	0.948200	11.130300
H	6.845100	1.810000	8.445900
H	4.814800	8.790100	7.138600

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	-232.3435	eV
Kinetic Energy	283.4764	eV
Coulomb (Steric+OrbInt) Energy	-62.6658	eV
XC Energy	-272.6388	eV
Solvation	-21.9367	eV
Total Bonding Energy	-306.1084	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
-94.12010722	-101.60456318	-176.17349828	224.09637065

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
475.74606448	-566.91596765	-993.42288992	311.13586249	-1047.90292962	-786.88192698

Timing

Factor
Cpu	645.45
System	10.75
Elapsed	664.02

Report data

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