/BP86/W W07O24-2H

Title:	/BP86/W W07O24-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94330
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O24W7
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

33
/BP86/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	-235.1571	eV
Kinetic Energy	260.3760	eV
Coulomb (Steric+OrbInt) Energy	-42.1342	eV
XC Energy	-246.2036	eV
Solvation	-21.8464	eV
Total Bonding Energy	-284.9654	eV

Fit Test

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


Sum-of-Fragments:	0.00000000039306
Orthogonalized Fragments:	0.00030318992332
SCF:	0.00023357270991

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
-94.08329727	-101.60019128	-176.21835922	224.11420263

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
476.16106445	-566.07442595	-993.34427070	311.57457089	-1047.71549559	-787.73563535

Timing

Factor
Cpu	129.80
System	9.82
Elapsed	146.20

Report data

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