/BindingMode/Ti in_CmOOH

Title:	/BindingMode/Ti in_CmOOH_Me
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35350
Program:	ADF 2016
Author:	Garay Ruiz, Diego
Formula:	C38H47NO5STi
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]

93
/BindingMode/Ti in_CmOOH_Me
O	-5.862987	1.309529	1.764973
C	-6.258264	0.153990	2.298771
C	-7.641644	-0.119660	2.449914
C	-8.021925	-1.336003	3.018296
C	-7.092377	-2.301948	3.435457
C	-5.736512	-2.014884	3.258817
C	-5.309482	-0.804273	2.703846
H	-1.599033	-0.966399	1.106636
H	-9.089939	-1.542165	3.133380
H	-4.985095	-2.750580	3.558341
H	-5.071645	-0.681704	0.249822
Ti	-4.357308	2.322358	1.132569
H	-1.632640	0.353370	2.299040
O	-2.515234	2.751975	1.328700
N	-3.428976	0.115659	1.267688
O	-4.485618	1.994480	-0.735644
C	-1.580951	2.367203	0.426226
C	-1.253875	1.007417	0.317440
C	-0.313007	0.593370	-0.625103
C	0.305506	1.512826	-1.477841
C	-0.028619	2.868029	-1.340506
C	-0.961397	3.322677	-0.403696
C	-1.926866	0.073714	1.275656
H	-0.087393	-0.471660	-0.718747
H	0.439770	3.599642	-2.005130
C	-3.863082	1.147250	-1.576996
C	-3.454153	1.630961	-2.843217
C	-2.811633	0.756116	-3.719513
C	-2.550025	-0.582488	-3.392793
C	-2.946081	-1.030383	-2.131195
C	-3.588763	-0.187992	-1.218701
H	-2.484103	1.141261	-4.689530
H	-2.726674	-2.058396	-1.830558
C	-3.978819	-0.694440	0.138044
H	-3.647890	-1.742225	0.252920
C	-3.848677	-0.496121	2.571367
H	-3.272521	-1.424837	2.730259
H	-3.533187	0.214901	3.353593
H	-4.735161	3.354793	-3.091129
H	-3.134582	3.724118	-2.483107
H	-8.554908	1.838312	2.540605
H	-6.697029	-4.244018	4.301610
H	0.667993	0.760365	-3.464886
H	-0.891634	5.369055	-1.079539
H	-3.337786	3.296941	-4.203918
H	-1.497961	-2.410239	-3.873142
C	-8.656197	0.889298	1.992457
H	-8.517672	1.135704	0.929904
H	-9.676579	0.513760	2.138439
C	-7.550459	-3.604746	4.040322
H	-8.138985	-3.436980	4.955209
H	-8.192803	-4.166104	3.344878
C	-1.341191	4.770429	-0.277012
H	-2.433389	4.885683	-0.307908
H	-1.016828	5.184747	0.690286
C	1.238260	1.049230	-2.566827
H	1.940997	1.839944	-2.862720
H	1.819140	0.169995	-2.255246
C	-1.850435	-1.494976	-4.367199
H	-2.518703	-1.797124	-5.189225
H	-0.981856	-0.999240	-4.825095
C	-3.677221	3.074221	-3.184542
H	-4.506992	5.216961	4.393078
S	-4.594423	2.820530	4.308561
C	-6.353454	2.952366	4.698497
C	-3.975535	4.408289	4.907241
H	-6.493501	3.047456	5.781949
H	-6.819265	2.027738	4.340253
H	-6.777331	3.812020	4.166832
H	-2.912054	4.444223	4.645586
H	-4.097111	4.475361	5.995027
O	-4.848205	3.772966	2.239242
O	-4.883594	4.309652	0.593184
C	-6.169142	4.876766	0.232417
C	-6.474359	6.032858	1.196349
C	-7.271925	3.827184	0.298817
C	-5.925082	5.425252	-1.178698
H	-6.602897	5.636272	2.210979
H	-7.393735	6.547868	0.887080
H	-5.649592	6.755806	1.203857
H	-7.307053	3.421672	1.314892
H	-7.069602	2.998673	-0.391516
H	-8.250442	4.264573	0.062573
C	-6.785391	5.150574	-2.248046
C	-4.814362	6.251034	-1.410201
C	-4.565932	6.780825	-2.674667
C	-6.545113	5.690753	-3.514709
C	-5.433225	6.503895	-3.735095
H	-7.653671	4.509057	-2.104153
H	-7.229292	5.464845	-4.334181
H	-5.240978	6.917006	-4.726270
H	-3.689227	7.410514	-2.834601
H	-4.128938	6.464219	-0.590510

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)	3.17000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	4.80000
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	-444.6524	eV
Kinetic Energy	511.2023	eV
Coulomb (Steric+OrbInt) Energy	-114.6016	eV
XC Energy	-522.0008	eV
Solvation	-0.3087	eV
Dispersion Energy	-2.5102	eV
Total Bonding Energy	-572.8714	eV

Fit Test

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


Sum-of-Fragments:	0.00000000009844
Orthogonalized Fragments:	0.00009919560562
SCF:	0.00021021200248

MOs / SFO gross populations

AllHomo/Lumo range:

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
-2.84906263	-10.14421499	-33.21326861	-8.21318841	12.14386422	11.06225104

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	20.207401	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.420	38.337	203.367	287.124
	Internal Energy (kcal.mol-1):	0.889	0.889	495.881	497.659
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	185.263	191.225
	G (kJ.mol-1 // kcal.mol-1)				-53547.2 // -12798.1

Timing

Factor
Cpu	169829.61
System	2106.34
Elapsed	172413.46

Report data

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GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

Timing