/PMoW P00Mo01W02O11-1H-iso-1

Title:	/PMoW P00Mo01W02O11-1H-iso-1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115169
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMoO11W2
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 P00Mo01W02O11-1H-iso-1
W	3.930787	3.477108	7.137332
Mo	7.272392	3.926122	9.495793
W	4.732168	1.762900	9.759649
O	3.923859	2.677177	5.569107
O	8.448285	3.140221	8.440355
O	6.277223	2.525013	10.609647
O	3.587836	1.895799	11.103314
O	8.176453	4.454414	10.925148
O	2.411533	4.359414	7.321669
O	5.448260	3.175440	8.467371
O	6.770013	5.483162	8.740341
O	3.431577	1.959393	8.295699
O	5.078073	4.989000	6.726788
O	5.205379	0.074405	9.561174
H	5.746562	5.185232	7.462513

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	0.34
System	0.03
Elapsed	0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.75
System	0.02
Elapsed	0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.44
System	0.03
Elapsed	0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	1.34
System	0.02
Elapsed	1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-90.3852	eV
Kinetic Energy	121.2795	eV
Coulomb (Steric+OrbInt) Energy	-34.3580	eV
XC Energy	-113.2660	eV
Solvation	-15.1182	eV
Total Bonding Energy	-131.8479	eV

Fit Test

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


Sum-of-Fragments:	0.00000000019772
Orthogonalized Fragments:	0.00010428370795
SCF:	0.00009638156334

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
-77.86998702	-45.10697496	-126.16472937	154.97068434

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
135.73825587	-286.64361794	-784.99558625	476.09204631	-427.93437493	-611.83030218

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.198516	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.264	34.465	55.309	135.039
	Internal Energy (kcal.mol-1):	0.889	0.889	36.114	37.891
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.066	56.027
	G (kJ.mol-1 // kcal.mol-1)				-12728.8 // -3042.3

QTAIM

Geometry in the CP search

Atom	x	y	z
W	3.930787	3.477108	7.137331
W	4.732168	1.762900	9.759649
Mo	7.272392	3.926122	9.495793
O	3.923859	2.677177	5.569107
O	8.448285	3.140221	8.440355
O	6.277222	2.525013	10.609646
O	3.587836	1.895799	11.103313
O	8.176453	4.454414	10.925147
O	2.411533	4.359413	7.321669
O	5.448259	3.175440	8.467370
O	6.770013	5.483162	8.740341
O	3.431577	1.959393	8.295699
O	5.078073	4.989000	6.726788
O	5.205379	0.074405	9.561173
H	5.746562	5.185232	7.462513

Total CPs

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

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	3.930787	3.477108	7.137331	0.4361416E+07
2	4.732168	1.762900	9.759649	0.4361416E+07
3	7.272392	3.926122	9.495793	0.1240650E+06
4	3.923859	2.677177	5.569107	0.3192284E+03
5	8.448285	3.140221	8.440355	0.3192961E+03
6	6.277222	2.525013	10.609646	0.3189842E+03
7	3.587836	1.895799	11.103313	0.3192046E+03
8	8.176453	4.454414	10.925147	0.3192819E+03
9	2.411533	4.359413	7.321669	0.3192148E+03
10	5.448259	3.175440	8.467370	0.3188660E+03
11	6.770013	5.483162	8.740341	0.3191969E+03
12	3.431577	1.959393	8.295699	0.3189406E+03
13	5.078073	4.989000	6.726788	0.3187022E+03
14	5.205379	0.074405	9.561173	0.3192131E+03
15	5.746562	5.185232	7.462513	0.4250498E+00

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
16	4.428799	2.600023	8.388590	0.4719833E-01	0.1986975E+00	0.5453812E-01	0.2137790E+01	-0.4565391E+01	0.5081515E-01	-0.5195593E-01	-0.1140774E-02
19	5.831259	4.470956	8.083105	0.1575296E-01	0.6984211E-01	0.4237367E-02	0.9767114E+00	-0.1548626E+01	0.1448267E-01	-0.1150481E-01	0.2977860E-02
26	6.112016	3.075073	9.486852	0.3839534E-01	0.1582779E+00	0.2738572E-01	0.1902497E+01	-0.1998752E+01	0.3892644E-01	-0.3828342E-01	0.6430251E-03

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
17	4.730692	3.324477	7.838481	0.1144205E+00	0.4284758E+00	0.6244593E+00	0.4337036E+01	0.1032315E+00	0.1488424E+00	-0.1905659E+00	-0.4172347E-01
18	6.079408	5.269514	7.880966	0.4990360E-01	0.1277672E+00	0.1035617E+00	0.3648212E+01	0.1111046E-01	0.4071629E-01	-0.4949077E-01	-0.8774481E-02
20	4.051869	1.878577	8.978874	0.1367066E+00	0.5047172E+00	0.9294729E+00	0.4953145E+01	0.7879030E-01	0.1882836E+00	-0.2503879E+00	-0.6210430E-01
21	3.681110	2.676758	7.759469	0.1348384E+00	0.5008059E+00	0.9040408E+00	0.4878649E+01	0.7461975E-01	0.1852700E+00	-0.2453385E+00	-0.6006851E-01
22	5.596753	5.139839	7.299196	0.3019377E+00	-0.1482680E+01	0.5020257E+01	-0.6315791E+01	0.7359942E-02	0.1430657E+00	-0.6568016E+00	-0.5137359E+00
23	4.113732	1.837416	10.484740	0.2242532E+00	0.8261116E+00	0.2691936E+01	0.6904604E+01	0.2487149E-01	0.3753508E+00	-0.5441738E+00	-0.1688229E+00
24	4.988229	0.850335	9.652085	0.2272894E+00	0.8227808E+00	0.2732124E+01	0.7089694E+01	0.1772820E-01	0.3801828E+00	-0.5546705E+00	-0.1744876E+00
25	6.738925	3.193087	10.065938	0.1056227E+00	0.3932802E+00	0.5175598E+00	0.4135294E+01	0.7218506E-01	0.1333104E+00	-0.1683008E+00	-0.3499037E-01
27	6.322239	3.544511	8.961431	0.6762926E-01	0.2726453E+00	0.2069817E+00	0.2837306E+01	0.2184192E-01	0.7767331E-01	-0.8718529E-01	-0.9511978E-02
28	4.552903	4.274764	6.943785	0.1459533E+00	0.5388199E+00	0.1086434E+01	0.5174392E+01	0.1177716E+00	0.2059727E+00	-0.2772404E+00	-0.7126772E-01
29	3.927651	3.044202	6.289420	0.2297874E+00	0.8321976E+00	0.2802374E+01	0.7138337E+01	0.2251517E-01	0.3862207E+00	-0.5643920E+00	-0.1781713E+00
30	5.103671	2.505833	9.078730	0.1162690E+00	0.4189256E+00	0.6280859E+00	0.4555987E+01	0.1100425E+00	0.1493468E+00	-0.1939621E+00	-0.4461535E-01
31	5.556600	2.179168	10.196473	0.1543800E+00	0.5610686E+00	0.1204185E+01	0.5456518E+01	0.7326650E-01	0.2210731E+00	-0.3018791E+00	-0.8080597E-01
32	6.998202	4.752596	9.090850	0.1942561E+00	0.6940589E+00	0.1925654E+01	0.6469062E+01	0.1527746E-01	0.3027561E+00	-0.4319974E+00	-0.1292413E+00
33	7.901396	3.506921	8.931821	0.2124879E+00	0.7564889E+00	0.2334296E+01	0.6892356E+01	0.6973629E-02	0.3433311E+00	-0.4975400E+00	-0.1542089E+00
34	3.110306	3.954477	7.239450	0.2264422E+00	0.8288911E+00	0.2739818E+01	0.6993772E+01	0.2339190E-01	0.3796933E+00	-0.5521638E+00	-0.1724705E+00
35	7.750769	4.206226	10.261052	0.2078902E+00	0.7796188E+00	0.2314519E+01	0.6448435E+01	0.1268169E-01	0.3394082E+00	-0.4839117E+00	-0.1445035E+00

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	29	1	4	1.760473	1.760482	21
2	34	1	9	1.766515	1.766527	21
3	17	1	10	2.040277	2.040385	25
4	21	1	12	1.973445	1.973890	23
5	28	1	13	1.941811	1.942850	23
6	33	2	5	1.764742	1.764803	21
7	25	2	6	2.047959	2.048465	25
8	35	2	8	1.771856	1.771924	21
9	27	2	10	2.224553	2.225137	25
10	32	2	11	1.802073	1.802184	23
11	31	3	6	1.921069	1.921563	23
12	23	3	7	1.769913	1.769930	23
13	30	3	10	2.044025	2.044084	24
14	20	3	12	1.968069	1.968438	23
15	24	3	14	1.764749	1.764759	22
16	18	11	15	1.664049	1.664694	23
17	22	13	15	1.013250	1.013316	16

Timing

Factor
Cpu	2575.54
System	203.92
Elapsed	2909.60

Report data

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