/PMoW P00Mo02W01O11-1H-iso-3

Title:	/PMoW P00Mo02W01O11-1H-iso-3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115219
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo2O11W
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
/PMoW P00Mo02W01O11-1H-iso-3
Mo	3.897342	3.509516	7.151829
Mo	7.232816	3.952547	9.494342
W	4.767652	1.721931	9.749876
O	3.688235	2.753086	5.580904
O	8.541171	3.133417	8.638339
O	6.320978	2.433673	10.589949
O	3.616711	1.806282	11.092938
O	7.917170	4.608031	10.991888
O	2.478080	4.481847	7.506384
O	5.411066	3.254329	8.559898
O	6.861676	5.452965	8.558526
O	3.480149	1.938091	8.270991
O	5.159072	4.886402	6.609292
O	5.238099	0.038417	9.482024
H	5.830183	5.114266	7.338720

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	0.35
System	0.02
Elapsed	0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.74
System	0.04
Elapsed	0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.46
System	0.02
Elapsed	0.54

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	1.33
System	0.04
Elapsed	1.47

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-84.3107	eV
Kinetic Energy	120.5182	eV
Coulomb (Steric+OrbInt) Energy	-43.0773	eV
XC Energy	-108.2706	eV
Solvation	-15.1380	eV
Total Bonding Energy	-130.2785	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022051
Orthogonalized Fragments:	0.00010050940156
SCF:	0.00007697107890

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
-78.53142282	-44.94843324	-127.41127229	156.27276899

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
140.61320881	-289.23261520	-797.71268876	484.17984038	-430.11401045	-624.79304919

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.192403	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.836	34.140	55.653	134.629
	Internal Energy (kcal.mol-1):	0.889	0.889	36.017	37.794
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.047	56.008
	G (kJ.mol-1 // kcal.mol-1)				-12577.3 // -3006

QTAIM

Geometry in the CP search

Atom	x	y	z
Mo	3.897342	3.509516	7.151829
Mo	7.232815	3.952546	9.494341
W	4.767652	1.721930	9.749876
O	3.688235	2.753086	5.580904
O	8.541171	3.133417	8.638338
O	6.320978	2.433673	10.589948
O	3.616711	1.806281	11.092938
O	7.917170	4.608031	10.991888
O	2.478080	4.481847	7.506383
O	5.411066	3.254329	8.559898
O	6.861676	5.452965	8.558526
O	3.480149	1.938091	8.270990
O	5.159071	4.886401	6.609292
O	5.238098	0.038417	9.482024
H	5.830183	5.114266	7.338720

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	3.897342	3.509516	7.151829	0.1240651E+06
2	7.232815	3.952546	9.494341	0.1240650E+06
3	4.767652	1.721930	9.749876	0.4361416E+07
4	3.688235	2.753086	5.580904	0.3193447E+03
5	8.541171	3.133417	8.638338	0.3192936E+03
6	6.320978	2.433673	10.589948	0.3189966E+03
7	3.616711	1.806281	11.092938	0.3191976E+03
8	7.917170	4.608031	10.991888	0.3192804E+03
9	2.478080	4.481847	7.506383	0.3193350E+03
10	5.411066	3.254329	8.559898	0.3188893E+03
11	6.861676	5.452965	8.558526	0.3191847E+03
12	3.480149	1.938091	8.270990	0.3189904E+03
13	5.159071	4.886401	6.609292	0.3187760E+03
14	5.238098	0.038417	9.482024	0.3192024E+03
15	5.830183	5.114266	7.338720	0.4230797E+00

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
16	6.741275	3.160133	10.054790	0.9708500E-01	0.3651891E+00	0.4323733E+00	0.3869743E+01	0.6138750E-01	0.1197477E+00	-0.1481981E+00	-0.2845041E-01
17	3.696171	2.686790	7.750431	0.1272577E+00	0.4647362E+00	0.7770155E+00	0.4773973E+01	0.7800338E-01	0.1698993E+00	-0.2236145E+00	-0.5371524E-01
18	3.788109	3.103679	6.312652	0.2169445E+00	0.7876785E+00	0.2482046E+01	0.6852442E+01	0.3153604E-01	0.3561764E+00	-0.5154333E+00	-0.1592568E+00
19	5.022419	0.812657	9.604351	0.2251458E+00	0.8181930E+00	0.2685374E+01	0.7017739E+01	0.1828674E-01	0.3756099E+00	-0.5466715E+00	-0.1710616E+00
20	5.597525	2.111383	10.183642	0.1612250E+00	0.5860599E+00	0.1324692E+01	0.5615545E+01	0.7859278E-01	0.2348035E+00	-0.3230921E+00	-0.8828857E-01
23	6.162236	5.212986	7.735043	0.5399457E-01	0.1324963E+00	0.1223401E+00	0.4011679E+01	0.1284726E-01	0.4422991E-01	-0.5533575E-01	-0.1110584E-01
24	4.093916	1.849338	8.962842	0.1350730E+00	0.5010815E+00	0.9107634E+00	0.4890115E+01	0.7646743E-01	0.1856114E+00	-0.2459523E+00	-0.6034098E-01
26	4.691233	3.382248	7.883639	0.9787135E-01	0.3578186E+00	0.4284641E+00	0.4002914E+01	0.8420834E-01	0.1193163E+00	-0.1491780E+00	-0.2986166E-01
27	6.283647	3.595039	9.007238	0.7876074E-01	0.3095028E+00	0.2833766E+00	0.3222045E+01	0.4672131E-01	0.9313514E-01	-0.1088946E+00	-0.1575943E-01
28	7.932781	3.515788	9.037113	0.2123016E+00	0.7542143E+00	0.2324672E+01	0.6903043E+01	0.7546702E-02	0.3426346E+00	-0.4967157E+00	-0.1540811E+00
29	7.593572	4.301010	10.296306	0.2081557E+00	0.7663653E+00	0.2291932E+01	0.6573923E+01	0.1617611E-01	0.3376453E+00	-0.4836993E+00	-0.1460540E+00
30	3.138793	4.029725	7.342537	0.2172060E+00	0.7715800E+00	0.2444501E+01	0.7009472E+01	0.1948336E-01	0.3539454E+00	-0.5149957E+00	-0.1610504E+00
31	5.679420	5.062139	7.177039	0.2989293E+00	-0.1450961E+01	0.4920112E+01	-0.6347046E+01	0.8028553E-02	0.1418946E+00	-0.6465294E+00	-0.5046348E+00
32	7.025849	4.747652	8.993333	0.1917385E+00	0.6933825E+00	0.1889002E+01	0.6336105E+01	0.2200048E-01	0.2986198E+00	-0.4238939E+00	-0.1252741E+00
33	5.101690	2.526535	9.122581	0.1162501E+00	0.4191756E+00	0.6300984E+00	0.4552043E+01	0.1103819E+00	0.1493670E+00	-0.1939401E+00	-0.4457308E-01
34	4.576522	4.229850	6.892245	0.1367716E+00	0.4953354E+00	0.9160941E+00	0.5050959E+01	0.1182549E+00	0.1868025E+00	-0.2497711E+00	-0.6296865E-01
35	4.145719	1.769533	10.474882	0.2237997E+00	0.8186568E+00	0.2664565E+01	0.6944013E+01	0.2129695E-01	0.3733079E+00	-0.5419516E+00	-0.1686437E+00

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
21	6.103671	3.060279	9.535626	0.4008908E-01	0.1649213E+00	0.3017442E-01	0.1962065E+01	-0.2042982E+01	0.4096965E-01	-0.4070896E-01	0.2606819E-03
22	5.850001	4.450061	8.005427	0.1626632E-01	0.7305500E-01	0.4745032E-02	0.9850207E+00	-0.1582021E+01	0.1517420E-01	-0.1208464E-01	0.3089555E-02
25	4.407010	2.695831	8.313196	0.4514926E-01	0.1921937E+00	0.4903315E-01	0.2052540E+01	-0.3492931E+01	0.4846917E-01	-0.4888992E-01	-0.4207435E-03

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	18	1	4	1.756051	1.756082	21
2	30	1	9	1.756542	1.756563	21
3	26	1	10	2.083060	2.083250	25
4	17	1	12	1.973816	1.974527	23
5	34	1	13	1.944767	1.946026	23
6	28	2	5	1.765080	1.765148	21
7	16	2	6	2.082973	2.083637	25
8	29	2	8	1.772187	1.772266	21
9	27	2	10	2.163207	2.163737	25
10	32	2	11	1.806862	1.807090	23
11	20	3	6	1.903975	1.904375	23
12	35	3	7	1.770761	1.770770	23
13	33	3	10	2.044083	2.044115	25
14	24	3	12	1.972686	1.973071	23
15	19	3	14	1.768413	1.768421	22
16	23	11	15	1.632980	1.633931	23
17	31	13	15	1.017044	1.017106	16

Timing

Factor
Cpu	1975.41
System	171.02
Elapsed	2243.73

Report data

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