/Minima_Calculations/W01O6H7_int W01O6H7_int

Title:	/Minima_Calculations/W01O6H7_int W01O6H7_int
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59139
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H7O6W
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)

14
/Minima_Calculations/W01O6H7_int W01O6H7_int
W	-0.955273	-0.065226	-0.609624
O	-2.508777	-0.809032	-0.449282
O	-0.936251	0.769074	1.404867
O	-0.763571	-0.051227	-2.493005
O	0.669198	1.566453	-0.774543
O	0.178420	-1.247377	-0.056879
O	-2.127041	1.917156	-0.672386
H	-3.067477	1.798615	-0.923237
H	-1.800192	2.658913	-1.222637
H	0.121378	-0.226996	-2.875550
H	0.917710	2.175880	-0.049863
H	0.777848	2.077285	-1.602506
H	-0.152764	0.648991	1.981200
H	-1.279564	1.677844	1.541218

MOLECULAR INFO

Charge:	1
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	-55.3133	eV
Kinetic Energy	62.6579	eV
Coulomb (Steric+OrbInt) Energy	-18.7490	eV
XC Energy	-60.8899	eV
Solvation	-3.8978	eV
Total Bonding Energy	-76.1921	eV

Fit Test

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


Sum-of-Fragments:	0.00000000008500
Orthogonalized Fragments:	0.00006022864491
SCF:	0.00006964766262

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
-10.55548338	-13.26312343	-1.24674870	8.20929953	-4.83897186	2.34618385

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.435854	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.861	28.566	37.474	108.901
	Internal Energy (kcal.mol-1):	0.889	0.889	62.766	64.543
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	37.548	43.510
	G (kJ.mol-1 // kcal.mol-1)				-7214.7 // -1724.4

Timing

Factor
Cpu	792.65
System	181.19
Elapsed	1029.12

Report data

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