/TransitionState_Calculations/h2w2o8_ts1 h2w2o8_ts1

Title:	/TransitionState_Calculations/h2w2o8_ts1 h2w2o8_ts1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59067
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O8W2
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]

12
/TransitionState_Calculations/h2w2o8_ts1 h2w2o8_ts1
W	0.944562	-0.502912	2.111140
O	-0.261710	0.103128	3.261792
O	2.507638	-0.661278	2.932258
O	0.391288	-2.150278	1.374623
O	1.077423	0.595703	0.699350
H	0.171079	-1.919473	0.349378
W	0.054675	0.368683	-1.496044
O	1.648169	0.973798	-1.979386
O	-0.040195	-1.371619	-0.961152
O	-1.055036	1.556575	-0.797148
O	-0.828976	0.214845	-3.217135
H	-0.319280	-0.312196	-3.865066

MOLECULAR INFO

Charge:

-2

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	-66.8909	eV
Kinetic Energy	88.4601	eV
Coulomb (Steric+OrbInt) Energy	-25.8820	eV
XC Energy	-85.7716	eV
Solvation	-7.9202	eV
Total Bonding Energy	-98.0046	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012386
Orthogonalized Fragments:	0.00008984482228
SCF:	0.00010704506196

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
3.34647322	3.75153450	-13.30642057	13.09514686	13.87427583	-16.44162008

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.133129	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.503	32.487	34.178	111.168
	Internal Energy (kcal.mol-1):	0.889	0.889	31.626	33.403
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	33.532	39.494
	G (kJ.mol-1 // kcal.mol-1)				-9452.4 // -2259.2

Report data

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