/TransitionState_Calculations/cyclic_h2w3o11_ts2 cyclic_h2w3o11_ts2

Title:	/TransitionState_Calculations/cyclic_h2w3o11_ts2 cyclic_h2w3o11_ts2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59070
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O11W3
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]

16
/TransitionState_Calculations/cyclic_h2w3o11_ts2 cyclic_h2w3o11_ts2
O	0.270229	-0.608129	-0.509121
W	2.037308	-1.057690	0.154277
W	0.285400	1.452715	-0.418898
W	-1.937609	-0.993517	0.100240
O	3.205427	-1.811222	-0.909647
O	-1.319906	-1.470555	1.700612
O	0.431867	2.344280	-1.916073
O	2.185098	0.823960	-0.093489
O	-1.573142	0.914335	-0.373137
O	-1.648038	-2.396185	-0.973076
O	0.256113	2.592877	0.913879
O	-3.691973	-0.866054	0.252156
O	2.473590	-1.294896	1.836060
O	0.798178	-2.922391	0.396543
H	0.239814	-2.680492	1.189459
H	0.078096	-2.885457	-0.310660

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	-100.1180	eV
Kinetic Energy	120.0060	eV
Coulomb (Steric+OrbInt) Energy	-31.5108	eV
XC Energy	-114.0582	eV
Solvation	-6.9447	eV
Total Bonding Energy	-132.6257	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017533
Orthogonalized Fragments:	0.00011053307896
SCF:	0.00012855945279

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
-25.01286755	-4.32551261	1.08802751	2.88813359	3.25470039	22.12473396

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.522196	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.643	34.728	57.433	137.804
	Internal Energy (kcal.mol-1):	0.889	0.889	44.020	45.798
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.146	58.108
	G (kJ.mol-1 // kcal.mol-1)				-12774.2 // -3053.1

Report data

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