/Minima_Calculations/W04O14H0_intC W04O14H0_intC

Title:	/Minima_Calculations/W04O14H0_intC W04O14H0_intC
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59121
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O14W4
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

18
/Minima_Calculations/W04O14H0_intC W04O14H0_intC
O	10.724638	21.036872	3.111419
O	10.830340	18.816376	5.067345
O	8.528486	19.067297	3.289406
W	7.563787	15.310590	6.523609
O	6.300590	16.305483	5.472468
W	10.332068	19.329362	3.384848
O	11.386948	16.468918	6.140476
O	6.455730	15.079915	7.896621
O	8.791650	16.263546	5.081371
O	8.298351	18.517733	5.886860
O	10.313748	18.397645	7.897029
O	11.160312	18.331128	2.172632
O	7.881646	13.666478	5.962902
O	8.956359	16.100050	7.584766
W	7.289816	17.664447	4.376828
W	9.932851	17.442956	6.452957
O	7.257074	16.799791	2.822328
O	5.863415	18.714809	4.363601

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	-124.0672	eV
Kinetic Energy	151.3486	eV
Coulomb (Steric+OrbInt) Energy	-19.7601	eV
XC Energy	-148.9981	eV
Solvation	-25.5055	eV
Total Bonding Energy	-166.9824	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022590
Orthogonalized Fragments:	0.00015430989224
SCF:	0.00014553380339

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1242.08788996	-3278.60834473	-963.97398953	-3544.58703859	-1893.89564217	2302.49914863

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.169980	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.459	36.249	69.888	152.596
	Internal Energy (kcal.mol-1):	0.889	0.889	38.064	39.841
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	65.187	71.149
	G (kJ.mol-1 // kcal.mol-1)				-16132.5 // -3855.8

Timing

Factor
Cpu	2566.84
System	164.11
Elapsed	2837.25

Report data

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