/W W03O11-1H-iso-0

Title:	/W W03O11-1H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115452
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO11W3
Calculation type:	Geometry optimization (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] (optimized)

15
/W W03O11-1H-iso-0
W	13.740036	10.924658	2.412870
O	13.006588	11.011492	0.631592
W	11.646434	11.283727	4.903036
W	9.700201	11.318063	2.202784
O	11.695902	12.783656	5.831862
O	14.426582	9.303668	2.415823
O	10.412970	10.729862	0.639832
O	9.269861	13.008107	1.909611
O	13.533771	11.172934	4.357287
O	15.055366	12.073255	2.181360
O	11.729499	11.198528	2.842620
O	11.603238	9.914079	6.018054
O	9.847116	11.280879	4.265139
O	8.184851	10.394088	2.266954
H	11.985484	10.901506	0.594998

MOLECULAR INFO

Charge:	-3
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

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.33
System	0.02
Elapsed	0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.44
System	0.01
Elapsed	0.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	1.21
System	0.02
Elapsed	1.28

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-96.3801	eV
Kinetic Energy	121.2115	eV
Coulomb (Steric+OrbInt) Energy	-24.7524	eV
XC Energy	-118.2882	eV
Solvation	-15.1430	eV
Total Bonding Energy	-133.3523	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017500
Orthogonalized Fragments:	0.00012050699623
SCF:	0.00012385168837

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-166.30908467	-161.22152718	-43.57964941	235.69106540

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-739.98455718	-2068.70488983	-564.43667370	-542.36864069	-545.66199478	1282.35319787

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.191881	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.639	34.840	56.749	137.227
	Internal Energy (kcal.mol-1):	0.889	0.889	36.013	37.791
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	49.750	55.712
	G (kJ.mol-1 // kcal.mol-1)				-12877.1 // -3077.7

QTAIM

Geometry in the CP search

Atom	x	y	z
W	13.740035	10.924658	2.412869
W	11.646433	11.283727	4.903036
W	9.700200	11.318063	2.202783
O	13.006587	11.011491	0.631592
O	11.695901	12.783655	5.831861
O	14.426581	9.303668	2.415823
O	10.412970	10.729861	0.639832
O	9.269861	13.008107	1.909611
O	13.533770	11.172934	4.357287
O	15.055366	12.073254	2.181360
O	11.729498	11.198528	2.842620
O	11.603238	9.914079	6.018053
O	9.847116	11.280879	4.265139
O	8.184850	10.394087	2.266954
H	11.985484	10.901506	0.594998

Total CPs

Type CP	Number
3,-3	15
3,-1	17
3,+1	3

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	13.740035	10.924658	2.412869	0.4361416E+07
2	11.646433	11.283727	4.903036	0.4361416E+07
3	9.700200	11.318063	2.202783	0.4361416E+07
4	13.006587	11.011491	0.631592	0.3187153E+03
5	11.695901	12.783655	5.831861	0.3192131E+03
6	14.426581	9.303668	2.415823	0.3192267E+03
7	10.412970	10.729861	0.639832	0.3190647E+03
8	9.269861	13.008107	1.909611	0.3191906E+03
9	13.533770	11.172934	4.357287	0.3189311E+03
10	15.055366	12.073254	2.181360	0.3192282E+03
11	11.729498	11.198528	2.842620	0.3188212E+03
12	11.603238	9.914079	6.018053	0.3192094E+03
13	9.847116	11.280879	4.265139	0.3189541E+03
14	8.184850	10.394087	2.266954	0.3191694E+03
15	11.985484	10.901506	0.594998	0.4117476E+00

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
16	8.883814	10.817158	2.239917	0.2206770E+00	0.8159223E+00	0.2615987E+01	0.6806016E+01	0.1391640E-01	0.3673696E+00	-0.5307585E+00	-0.1633890E+00
18	10.763724	11.253495	2.532791	0.8916066E-01	0.3546812E+00	0.3794426E+00	0.3457247E+01	0.5965123E-01	0.1102061E+00	-0.1317418E+00	-0.2153576E-01
20	10.694301	11.283676	4.546933	0.1590476E+00	0.5771806E+00	0.1281196E+01	0.5574170E+01	0.8059690E-01	0.2302510E+00	-0.3162069E+00	-0.8595589E-01
21	13.324246	10.969495	1.477994	0.1506510E+00	0.5585290E+00	0.1166164E+01	0.5262443E+01	0.1138524E+00	0.2155560E+00	-0.2914797E+00	-0.7592372E-01
22	13.612194	11.058504	3.439391	0.1354086E+00	0.5063754E+00	0.9178881E+00	0.4859047E+01	0.7294654E-01	0.1869168E+00	-0.2472398E+00	-0.6032296E-01
23	12.640810	11.222568	4.598135	0.1365939E+00	0.5055800E+00	0.9298645E+00	0.4937895E+01	0.7661022E-01	0.1882842E+00	-0.2501734E+00	-0.6188922E-01
24	12.682044	11.068538	2.629664	0.1042330E+00	0.3988518E+00	0.5174576E+00	0.3988504E+01	0.8898331E-01	0.1327595E+00	-0.1658061E+00	-0.3304659E-01
26	9.795688	11.295815	3.285679	0.1061013E+00	0.4059128E+00	0.5387130E+00	0.4036900E+01	0.6053662E-01	0.1359283E+00	-0.1703785E+00	-0.3445015E-01
27	10.093095	11.000968	1.367565	0.1998176E+00	0.7405520E+00	0.2115626E+01	0.6354977E+01	0.2738853E-01	0.3195166E+00	-0.4538953E+00	-0.1343786E+00
28	9.466401	12.231188	2.043080	0.2251178E+00	0.8070642E+00	0.2661005E+01	0.7113031E+01	0.8946543E-02	0.3737054E+00	-0.5456448E+00	-0.1719394E+00
29	11.693652	11.238797	3.823089	0.1105073E+00	0.4022743E+00	0.5661123E+00	0.4359222E+01	0.1037274E+00	0.1401125E+00	-0.1796564E+00	-0.3954393E-01
30	14.111247	10.047603	2.414442	0.2301370E+00	0.8254673E+00	0.2792101E+01	0.7214795E+01	0.1619915E-01	0.3857269E+00	-0.5650870E+00	-0.1793601E+00
31	11.488677	10.851815	0.619599	0.6139820E-01	0.1350213E+00	0.1577910E+00	0.4876823E+01	0.1059096E-01	0.4994000E-01	-0.6612467E-01	-0.1618468E-01
32	11.623170	10.542583	5.504302	0.2261979E+00	0.8242313E+00	0.2719161E+01	0.7020667E+01	0.2249521E-01	0.3784825E+00	-0.5509071E+00	-0.1724246E+00
33	11.673230	12.094959	5.404193	0.2271850E+00	0.8248803E+00	0.2738485E+01	0.7066238E+01	0.2055993E-01	0.3803467E+00	-0.5544734E+00	-0.1741266E+00
34	14.449468	11.547412	2.288086	0.2290179E+00	0.8422913E+00	0.2820680E+01	0.7013475E+01	0.2800629E-01	0.3865231E+00	-0.5624733E+00	-0.1759502E+00
35	12.213470	10.925661	0.605349	0.2881972E+00	-0.1358924E+01	0.4513400E+01	-0.6376284E+01	0.6534727E-02	0.1345495E+00	-0.6088300E+00	-0.4742805E+00

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
17	11.662448	11.002023	1.479080	0.1669454E-01	0.7739730E-01	0.5309052E-02	0.9709077E+00	-0.1579892E+01	0.1603062E-01	-0.1271191E-01	0.3318707E-02
19	10.646772	11.250365	3.339019	0.4281321E-01	0.1764748E+00	0.3859383E-01	0.2045943E+01	-0.2600491E+01	0.4445652E-01	-0.4479434E-01	-0.3378212E-03
25	12.650248	11.163768	3.559332	0.4614018E-01	0.1977701E+00	0.5465101E-01	0.2068163E+01	-0.5055486E+01	0.5000421E-01	-0.5056590E-01	-0.5616910E-03

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	21	1	2	1.928325	1.929379	23
2	30	1	6	1.760387	1.760400	21
3	22	1	9	1.971026	1.971533	23
4	34	1	10	1.761524	1.761534	20
5	24	1	11	2.074114	2.074328	24
6	35	2	15	1.027662	1.027720	16
7	33	3	5	1.764922	1.764928	23
8	23	3	9	1.967780	1.968199	23
9	29	3	11	2.063849	2.063868	24
10	32	3	12	1.766654	1.766659	21
11	20	3	13	1.909048	1.909452	23
12	27	4	7	1.815720	1.815912	22
13	28	4	8	1.768443	1.768511	23
14	18	4	11	2.131133	2.131364	25
15	26	4	13	2.067916	2.068399	25
16	16	4	14	1.775988	1.776015	22
17	31	7	15	1.582489	1.583557	21

Timing

Factor
Cpu	1080.60
System	222.52
Elapsed	1376.49

Report data

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