/Minima_Calculations/W01O5H4_int W01O5H4_int

Title:	/Minima_Calculations/W01O5H4_int W01O5H4_int
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59141
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H4O5W
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)

10
/Minima_Calculations/W01O5H4_int W01O5H4_int
W	-1.162659	-0.057368	0.294127
O	-1.126014	-0.322405	2.008055
O	0.702699	-0.162379	-0.112386
O	-2.114829	1.602991	0.240489
O	-1.184592	0.634566	-2.113070
O	-2.070199	-1.374354	-0.391284
H	-0.464888	1.150915	-2.529070
H	0.919298	-0.313389	-1.055503
H	-1.349255	-0.110507	-2.725481
H	-2.376360	1.849230	-0.672979

MOLECULAR INFO

Charge:	0
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	-43.8210	eV
Kinetic Energy	54.6023	eV
Coulomb (Steric+OrbInt) Energy	-20.8675	eV
XC Energy	-51.7118	eV
Solvation	-1.1553	eV
Total Bonding Energy	-62.9531	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007332
Orthogonalized Fragments:	0.00003924831231
SCF:	0.00006173586231

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
-7.13971402	-5.53979356	6.48905900	-2.58252721	-3.85913793	9.72224123

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.488974	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.656	27.704	24.716	95.076
	Internal Energy (kcal.mol-1):	0.889	0.889	38.994	40.771
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	26.473	32.435
	G (kJ.mol-1 // kcal.mol-1)				-6019.6 // -1438.7

Timing

Factor
Cpu	1100.91
System	121.14
Elapsed	2633.15

Report data

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