/TransitionState_Calculations/cyclic_h1w3o11_ts1 cyclic_h1w3o11_ts1

Title:	/TransitionState_Calculations/cyclic_h1w3o11_ts1 cyclic_h1w3o11_ts1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59071
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO11W3
Calculation type:	Transition state (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]

15
/TransitionState_Calculations/cyclic_h1w3o11_ts1 cyclic_h1w3o11_ts1
W	-2.041481	-0.502746	-0.011295
W	0.514865	1.943347	0.006304
W	1.548729	-1.391726	0.007695
O	-2.086528	-0.331766	-1.764907
O	0.242187	-2.539918	-0.496414
O	0.757540	2.386188	1.704961
O	-1.206382	2.154587	-0.449422
O	1.617482	0.438048	-0.634552
O	1.898401	-1.570492	1.730469
O	1.358442	3.211082	-0.903343
O	2.987447	-2.014226	-0.810638
O	-2.212758	-2.363536	0.339499
O	-0.432740	-0.097429	0.773549
O	-3.442404	0.254941	0.739690
H	-1.278328	-2.682522	0.043518

MOLECULAR INFO

Charge:

-3

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	-94.3131	eV
Kinetic Energy	120.1807	eV
Coulomb (Steric+OrbInt) Energy	-26.3941	eV
XC Energy	-116.9489	eV
Solvation	-15.3317	eV
Total Bonding Energy	-132.8071	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017474
Orthogonalized Fragments:	0.00014210665548
SCF:	0.00014862766145

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
-15.40978397	7.67857713	-1.62814173	-15.63858789	-0.47967962	31.04837186

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.168181	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.639	34.870	59.178	139.686
	Internal Energy (kcal.mol-1):	0.889	0.889	35.834	37.612
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.562	56.523
	G (kJ.mol-1 // kcal.mol-1)				-12828.3 // -3066

Report data

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