/PMoW P00Mo00W03O11-1H-iso-0

Title:	/PMoW P00Mo00W03O11-1H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115191
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
/PMoW P00Mo00W03O11-1H-iso-0
W	3.936570	3.481312	7.128687
W	7.270209	3.895961	9.485998
W	4.723510	1.767575	9.761348
O	4.023826	2.675058	5.567767
O	8.447720	3.128380	8.411459
O	6.308171	2.503796	10.587261
O	3.602215	1.961000	11.113794
O	8.209531	4.438760	10.893637
O	2.370612	4.291457	7.235836
O	5.466786	3.158853	8.458237
O	6.764314	5.467692	8.743776
O	3.429777	1.972017	8.302285
O	5.017576	5.050179	6.802934
O	5.152216	0.065546	9.596743
H	5.717368	5.227214	7.526137

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	0.43
System	0.05
Elapsed	0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	1.32
System	0.04
Elapsed	1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-96.3538	eV
Kinetic Energy	121.3613	eV
Coulomb (Steric+OrbInt) Energy	-25.0025	eV
XC Energy	-118.2178	eV
Solvation	-15.1456	eV
Total Bonding Energy	-133.3584	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017505
Orthogonalized Fragments:	0.00010950542834
SCF:	0.00012024608861

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
-79.02975492	-45.72970777	-126.08760513	155.67592140

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
125.00749759	-295.38476167	-796.63866811	478.28135931	-434.56581915	-603.28885690

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.197761	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.639	34.832	61.636	142.107
	Internal Energy (kcal.mol-1):	0.889	0.889	36.654	38.432
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	51.858	57.820
	G (kJ.mol-1 // kcal.mol-1)				-12881.1 // -3078.7

QTAIM

Geometry in the CP search

Atom	x	y	z
W	3.936570	3.481311	7.128687
W	7.270208	3.895961	9.485998
W	4.723510	1.767575	9.761348
O	4.023825	2.675058	5.567767
O	8.447720	3.128380	8.411459
O	6.308171	2.503796	10.587261
O	3.602215	1.961000	11.113793
O	8.209531	4.438760	10.893636
O	2.370612	4.291457	7.235835
O	5.466786	3.158853	8.458236
O	6.764314	5.467692	8.743776
O	3.429777	1.972017	8.302285
O	5.017575	5.050179	6.802934
O	5.152215	0.065546	9.596742
H	5.717368	5.227213	7.526137

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	3.936570	3.481311	7.128687	0.4361416E+07
2	7.270208	3.895961	9.485998	0.4361416E+07
3	4.723510	1.767575	9.761348	0.4361416E+07
4	4.023825	2.675058	5.567767	0.3192316E+03
5	8.447720	3.128380	8.411459	0.3191886E+03
6	6.308171	2.503796	10.587261	0.3189383E+03
7	3.602215	1.961000	11.113793	0.3192128E+03
8	8.209531	4.438760	10.893636	0.3191656E+03
9	2.370612	4.291457	7.235835	0.3192175E+03
10	5.466786	3.158853	8.458236	0.3188431E+03
11	6.764314	5.467692	8.743776	0.3190820E+03
12	3.429777	1.972017	8.302285	0.3189396E+03
13	5.017575	5.050179	6.802934	0.3187047E+03
14	5.152215	0.065546	9.596742	0.3192212E+03
15	5.717368	5.227213	7.526137	0.4165139E+00

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
16	4.047399	1.887444	8.981905	0.1392908E+00	0.5127862E+00	0.9670742E+00	0.5029762E+01	0.8082995E-01	0.1929307E+00	-0.2576649E+00	-0.6473417E-01
17	4.117517	1.874578	10.491466	0.2257268E+00	0.8295785E+00	0.2725196E+01	0.6951220E+01	0.2587802E-01	0.3785373E+00	-0.5496801E+00	-0.1711427E+00
20	6.326042	3.519403	8.948751	0.7495606E-01	0.3015585E+00	0.2595948E+00	0.3044992E+01	0.2787692E-01	0.8851989E-01	-0.1016502E+00	-0.1313026E-01
21	3.683013	2.686218	7.759204	0.1332419E+00	0.4950923E+00	0.8808634E+00	0.4837955E+01	0.7408900E-01	0.1823168E+00	-0.2408605E+00	-0.5854374E-01
22	5.110452	2.499039	9.075255	0.1156640E+00	0.4172983E+00	0.6209643E+00	0.4534157E+01	0.1109456E+00	0.1483871E+00	-0.1924495E+00	-0.4406248E-01
23	3.983814	3.045147	6.284338	0.2307403E+00	0.8295687E+00	0.2810438E+01	0.7210519E+01	0.1938624E-01	0.3874956E+00	-0.5675991E+00	-0.1801035E+00
25	5.560774	5.185756	7.365482	0.2934655E+00	-0.1408710E+01	0.4703220E+01	-0.6339474E+01	0.7087092E-02	0.1373184E+00	-0.6268143E+00	-0.4894960E+00
26	6.992010	4.738432	9.084124	0.2029374E+00	0.7394143E+00	0.2157873E+01	0.6531237E+01	0.1991791E-01	0.3244561E+00	-0.4640587E+00	-0.1396026E+00
27	4.742002	3.319048	7.829723	0.1106341E+00	0.4193508E+00	0.5857041E+00	0.4189709E+01	0.9825091E-01	0.1430984E+00	-0.1813591E+00	-0.3826068E-01
28	6.750377	3.161620	10.055329	0.1194834E+00	0.4538927E+00	0.6986851E+00	0.4400537E+01	0.7596724E-01	0.1588726E+00	-0.2042720E+00	-0.4539943E-01
29	5.568175	2.169526	10.184595	0.1496908E+00	0.5458978E+00	0.1128212E+01	0.5327132E+01	0.7153254E-01	0.2121525E+00	-0.2878306E+00	-0.7567810E-01
30	4.524702	4.308865	6.979838	0.1490045E+00	0.5511554E+00	0.1137813E+01	0.5236063E+01	0.1162593E+00	0.2121044E+00	-0.2864200E+00	-0.7431556E-01
31	6.052707	5.291414	7.918369	0.5540935E-01	0.1308897E+00	0.1271589E+00	0.4239807E+01	0.9734833E-02	0.4493775E-01	-0.5715307E-01	-0.1221532E-01
32	3.090899	3.919656	7.189822	0.2264339E+00	0.8344012E+00	0.2755530E+01	0.6947162E+01	0.2573852E-01	0.3805969E+00	-0.5525935E+00	-0.1719966E+00
33	4.955535	0.847528	9.672027	0.2283642E+00	0.8278185E+00	0.2764018E+01	0.7102174E+01	0.1970817E-01	0.3829411E+00	-0.5589275E+00	-0.1759864E+00
34	7.907556	3.482275	8.905329	0.2246284E+00	0.8079244E+00	0.2655136E+01	0.7079733E+01	0.7211572E-02	0.3729828E+00	-0.5439845E+00	-0.1710017E+00
35	7.773749	4.187448	10.246942	0.2193591E+00	0.8324692E+00	0.2630876E+01	0.6604467E+01	0.1143828E-01	0.3678288E+00	-0.5275404E+00	-0.1597115E+00

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
18	4.429901	2.616379	8.363397	0.4682745E-01	0.1971096E+00	0.5354036E-01	0.2126863E+01	-0.4479345E+01	0.5031932E-01	-0.5136124E-01	-0.1041913E-02
19	6.085435	3.018243	9.480743	0.4118173E-01	0.1681929E+00	0.3434245E-01	0.2012086E+01	-0.2457350E+01	0.4213292E-01	-0.4221762E-01	-0.8470016E-04
24	5.798894	4.465852	8.089893	0.1602572E-01	0.7244048E-01	0.4610326E-02	0.9690090E+00	-0.1565737E+01	0.1499822E-01	-0.1188633E-01	0.3111895E-02

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	23	1	4	1.759013	1.759027	21
2	32	1	9	1.766364	1.766387	22
3	27	1	10	2.052619	2.052760	24
4	21	1	12	1.977913	1.978379	23
5	30	1	13	1.932882	1.933943	23
6	34	2	5	1.769279	1.769338	22
7	28	2	6	2.019014	2.019402	25
8	35	2	8	1.777190	1.777217	23
9	20	2	10	2.202715	2.203133	25
10	26	2	11	1.810293	1.810382	23
11	29	3	6	1.932694	1.933197	23
12	17	3	7	1.767434	1.767446	21
13	22	3	10	2.046024	2.046070	24
14	16	3	12	1.960715	1.961106	23
15	33	3	14	1.762891	1.762901	22
16	31	11	15	1.623752	1.624948	21
17	25	13	15	1.021799	1.021863	16

Timing

Factor
Cpu	2726.14
System	200.56
Elapsed	3065.90

Report data

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