/MainMechanism/Hf TS3-2S

Title:	/MainMechanism/Hf TS3-2S
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35364
Program:	ADF 2016
Author:	Garay Ruiz, Diego
Formula:	C38H47HfNO6S
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]

94
/MainMechanism/Hf TS3-2S
O	-5.841467	1.549672	1.525188
C	-6.452726	0.399268	1.849556
C	-7.860529	0.299550	1.807332
C	-8.448894	-0.918598	2.163056
C	-7.699812	-2.042268	2.536084
C	-6.305872	-1.922164	2.538965
C	-5.677191	-0.718908	2.210343
H	-1.853404	-1.313137	0.996392
H	-9.539652	-0.994052	2.135630
H	-5.688923	-2.784145	2.806360
H	-5.116323	-0.406303	-0.203449
Hf	-4.086185	2.395446	1.012142
H	-1.848415	-0.135288	2.328871
O	-2.163712	2.471203	1.641096
N	-3.513832	0.024887	1.077539
O	-3.988808	2.152370	-0.983097
C	-1.217475	2.028107	0.764642
C	-1.121638	0.652744	0.497424
C	-0.169446	0.188852	-0.412279
C	0.679294	1.072076	-1.083571
C	0.564248	2.441126	-0.798606
C	-0.365866	2.944998	0.114551
C	-2.042607	-0.257839	1.252868
H	-0.118393	-0.880894	-0.627353
H	1.214692	3.148025	-1.321546
C	-3.390780	1.234493	-1.777879
C	-2.745265	1.674402	-2.953708
C	-2.115352	0.731188	-3.767033
C	-2.097351	-0.635708	-3.457254
C	-2.738446	-1.043581	-2.285769
C	-3.376410	-0.132948	-1.436582
H	-1.605610	1.079823	-4.669617
H	-2.725177	-2.100064	-2.005175
C	-4.036950	-0.615037	-0.175478
H	-3.918055	-1.708972	-0.092617
C	-4.185444	-0.589786	2.281713
H	-3.748783	-1.587896	2.452760
H	-3.900784	0.039853	3.144157
H	-3.734559	3.541330	-3.408942
H	-2.264830	3.707653	-2.446396
H	-8.240835	2.422266	1.616036
H	-7.750976	-4.200985	2.696015
H	1.156867	0.615485	-3.135470
H	0.175142	5.001282	-0.238771
H	-2.144571	3.335129	-4.188437
H	-1.702806	-2.645963	-4.158085
C	-8.689629	1.461141	1.338860
H	-8.758914	1.470645	0.240690
H	-9.710789	1.407841	1.738071
C	-8.372748	-3.329099	2.941392
H	-8.558002	-3.355964	4.027206
H	-9.343936	-3.447815	2.441945
C	-0.496884	4.414811	0.400402
H	-1.530679	4.756747	0.243969
H	-0.260951	4.637148	1.452397
C	1.632102	0.578916	-2.141627
H	2.540645	1.194942	-2.189369
H	1.930196	-0.462852	-1.961184
C	-1.354561	-1.618077	-4.326067
H	-1.473937	-1.384912	-5.393468
H	-0.274193	-1.596517	-4.109023
C	-2.718202	3.141417	-3.273589
H	-5.040220	5.584315	4.460584
S	-5.141598	3.207197	4.253523
C	-6.936710	3.411750	4.156419
C	-4.727059	4.751405	5.099850
H	-7.335075	3.620655	5.156448
H	-7.326347	2.465850	3.766190
H	-7.143883	4.223777	3.449603
H	-3.638433	4.759307	5.221124
H	-5.232919	4.770248	6.072876
O	-4.858667	2.070374	5.206988
O	-4.550987	4.036222	2.143673
O	-4.136323	4.578298	0.613950
C	-4.996289	5.659756	0.176667
C	-4.333967	6.106616	-1.140370
C	-4.891606	6.780153	1.208808
C	-6.423679	5.177746	-0.084066
H	-3.309760	6.449570	-0.946449
H	-4.913843	6.933541	-1.570790
H	-4.301399	5.285643	-1.864300
H	-3.832445	7.016851	1.365803
H	-5.320399	6.467466	2.167168
H	-5.406220	7.683159	0.857094
C	-7.534941	5.755396	0.541246
C	-6.643686	4.152799	-1.018046
C	-7.935071	3.737503	-1.335190
C	-8.831699	5.336986	0.227778
C	-9.037456	4.334069	-0.718652
H	-7.401846	6.549698	1.274623
H	-9.683025	5.802486	0.726799
H	-10.048988	4.009578	-0.966220
H	-8.081275	2.939875	-2.065094
H	-5.794447	3.664530	-1.497767

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	-455.2658	eV
Kinetic Energy	509.7491	eV
Coulomb (Steric+OrbInt) Energy	-100.4883	eV
XC Energy	-531.6826	eV
Solvation	-0.4594	eV
Dispersion Energy	-2.5078	eV
Total Bonding Energy	-580.6549	eV

Fit Test

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


Sum-of-Fragments:	0.00000000006085
Orthogonalized Fragments:	0.00011916679849
SCF:	0.00022062027391

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
12.89204136	-31.81306588	-14.15671929	22.95096883	14.37798917	-35.84301019

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	20.277217	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.009	38.450	206.259	290.718
	Internal Energy (kcal.mol-1):	0.889	0.889	497.886	499.664
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	187.886	193.848
	G (kJ.mol-1 // kcal.mol-1)				-54294.3 // -12976.6

Timing

Factor
Cpu	418775.37
System	3960.48
Elapsed	424381.26

Report data

This HTML file

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