/BindingMode/Hf in_CmOOH

Title:	/BindingMode/Hf in_CmOOH_Me
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35344
Program:	ADF 2016
Author:	Garay Ruiz, Diego
Formula:	C38H47HfNO5S
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/Hf in_CmOOH_Me
O	-5.974989	1.307959	1.847963
C	-6.374047	0.113011	2.297294
C	-7.755265	-0.158947	2.441031
C	-8.142911	-1.416572	2.907457
C	-7.217524	-2.421423	3.229426
C	-5.860248	-2.128796	3.069916
C	-5.426263	-0.878157	2.616516
H	-1.686259	-1.041207	1.088081
H	-9.211285	-1.622471	3.019338
H	-5.113137	-2.891459	3.305901
H	-5.148616	-0.677034	0.171127
Hf	-4.402873	2.365287	1.111463
H	-1.719782	0.266802	2.293390
O	-2.428774	2.741202	1.386348
N	-3.503929	0.066935	1.229327
O	-4.513832	1.962433	-0.862950
C	-1.538330	2.308545	0.454730
C	-1.291661	0.931518	0.320238
C	-0.389277	0.482847	-0.645896
C	0.261926	1.375577	-1.501039
C	-0.003700	2.744336	-1.349023
C	-0.891832	3.235560	-0.388308
C	-1.999196	0.002414	1.261917
H	-0.222696	-0.591222	-0.756518
H	0.484761	3.457253	-2.019502
C	-3.888083	1.089931	-1.680179
C	-3.452423	1.538187	-2.948392
C	-2.804598	0.636223	-3.793479
C	-2.563554	-0.696740	-3.430819
C	-2.982388	-1.108179	-2.164437
C	-3.631396	-0.237535	-1.281618
H	-2.457046	0.994187	-4.766996
H	-2.778529	-2.130904	-1.835709
C	-4.053953	-0.720582	0.076096
H	-3.758298	-1.777669	0.197754
C	-3.959677	-0.572047	2.515234
H	-3.391764	-1.507034	2.663095
H	-3.656014	0.118310	3.321032
H	-4.700394	3.283654	-3.221047
H	-3.081682	3.632930	-2.645879
H	-8.603983	1.818885	2.660613
H	-6.851208	-4.351604	4.136270
H	0.556340	0.637106	-3.504423
H	-0.661736	5.289492	-1.003034
H	-3.320423	3.169438	-4.351474
H	-1.492657	-2.530650	-3.844092
C	-8.759910	0.898201	2.078258
H	-8.663368	1.188131	1.021437
H	-9.783764	0.545323	2.253485
C	-7.679072	-3.778114	3.698728
H	-8.472857	-3.692700	4.454763
H	-8.089929	-4.370847	2.866091
C	-1.207511	4.699002	-0.256263
H	-2.286016	4.878156	-0.382830
H	-0.952473	5.074775	0.746088
C	1.152834	0.874864	-2.608518
H	1.899954	1.625956	-2.899062
H	1.681592	-0.043601	-2.318315
C	-1.863898	-1.642735	-4.373267
H	-2.538127	-1.990607	-5.172138
H	-1.007811	-1.157279	-4.864169
C	-3.650232	2.977661	-3.322641
H	-4.381538	5.332886	4.388701
S	-4.568997	2.941765	4.240765
C	-6.305051	3.122182	4.710503
C	-3.851742	4.488660	4.842498
H	-6.400610	3.140611	5.802489
H	-6.820958	2.246160	4.302562
H	-6.710752	4.033983	4.258635
H	-2.806716	4.490778	4.512379
H	-3.898631	4.524314	5.937368
O	-4.948657	3.995407	2.158528
O	-4.996348	4.412884	0.482817
C	-6.282620	4.948990	0.073594
C	-6.599185	6.165650	0.951431
C	-7.372735	3.890878	0.209361
C	-6.023023	5.390020	-1.371125
H	-6.715895	5.841199	1.992804
H	-7.526736	6.644154	0.610306
H	-5.784293	6.897870	0.900135
H	-7.406398	3.551259	1.250865
H	-7.166343	3.025129	-0.434134
H	-8.358227	4.297551	-0.051121
C	-6.888176	5.060078	-2.420555
C	-4.891543	6.170484	-1.655090
C	-4.631535	6.607626	-2.952155
C	-6.634678	5.507129	-3.720391
C	-5.505122	6.279359	-3.992414
H	-7.770845	4.449616	-2.234864
H	-7.322680	5.241066	-4.524340
H	-5.303463	6.620027	-5.008883
H	-3.740353	7.204167	-3.153351
H	-4.200547	6.419983	-0.850189

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	-445.8270	eV
Kinetic Energy	506.5469	eV
Coulomb (Steric+OrbInt) Energy	-108.4949	eV
XC Energy	-523.9442	eV
Solvation	-0.3144	eV
Dispersion Energy	-2.4341	eV
Total Bonding Energy	-574.4676	eV

Fit Test

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


Sum-of-Fragments:	0.00000000005699
Orthogonalized Fragments:	0.00010379823147
SCF:	0.00021919107162

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
-1.69192378	-13.16617882	-30.21240359	-6.20957369	11.58605479	7.90149747

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	20.173772	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.951	38.432	196.651	281.033
	Internal Energy (kcal.mol-1):	0.889	0.889	494.370	496.148
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	182.144	188.106
	G (kJ.mol-1 // kcal.mol-1)				-53699.9 // -12834.6

Timing

Factor
Cpu	311784.08
System	2677.57
Elapsed	316553.28

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