/TransitionState_Calculations/h2w2o8_ts2 h2w2o8_ts2

Title:	/TransitionState_Calculations/h2w2o8_ts2 h2w2o8_ts2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59056
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_ts2 h2w2o8_ts2
W	-1.967318	0.014802	0.021100
O	-3.045450	0.990230	-0.999692
O	-2.794865	-0.385984	1.541840
O	-1.436577	-1.529210	-0.859901
O	-0.416344	0.886648	0.346231
H	-0.234559	-1.474634	-0.883758
W	1.896746	-0.021350	0.036169
O	1.839342	-0.312285	1.769653
O	0.984579	-1.326604	-0.885816
O	1.846650	1.858499	-0.463823
O	3.561870	-0.328522	-0.424774
H	0.914122	2.132806	-0.292173

MOLECULAR INFO

Charge:	-2
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	-67.6128	eV
Kinetic Energy	89.1261	eV
Coulomb (Steric+OrbInt) Energy	-26.3181	eV
XC Energy	-85.9785	eV
Solvation	-7.4979	eV
Total Bonding Energy	-98.2812	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012397
Orthogonalized Fragments:	0.00009300920269
SCF:	0.00010795314707

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
-41.88145259	3.14688696	0.84489249	24.87056874	1.87862338	17.01088385

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.083279	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.503	32.520	34.805	111.828
	Internal Energy (kcal.mol-1):	0.889	0.889	30.461	32.238
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	33.394	39.356
	G (kJ.mol-1 // kcal.mol-1)				-9484.8 // -2266.9

Timing

Factor
Cpu	534.32
System	45.33
Elapsed	602.54

Report data

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