GENERAL INFO

Title: /SiMoW Si01Mo01W04O19-2H-iso-96
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114683
Program: ADF 2019
Author: Buils, Jordi
Formula: H2MoO19SiW4
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)

MOLECULAR INFO

Charge: -2
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 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.26

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -180.5841 eV
Kinetic Energy 198.9789 eV
Coulomb (Steric+OrbInt) Energy -46.2912 eV
XC Energy -188.7728 eV
Solvation -6.6144 eV
Total Bonding Energy -223.2835 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000040650
Orthogonalized Fragments: 0.00028475502032
SCF: 0.00019848781557

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
14.01088340 -2.67925617 4.40399643 14.92911424

Quadrupole moment

XX YY ZZ XY XZ YZ
0.03539454 1.81331468 1.83446856 -36.89041977 -2.58046083 36.85502523

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.299975 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.044 38.126 121.182 206.352
Internal Energy (kcal.mol-1): 0.889 0.889 71.114 72.892
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 101.210 107.171
G (kJ.mol-1 // kcal.mol-1) -21493.5 // -5137.1

QTAIM

Geometry in the CP search

Atom x y z
O -2.953340 2.235224 1.813706
O 2.568092 1.260261 -0.570028
O 1.243440 -4.115956 0.693468
O -1.266709 0.220405 0.493878
O 1.624171 3.993675 -0.733723
O -3.780568 3.217991 -0.629955
O 3.983646 -0.534822 1.265966
O -0.933516 -2.339678 0.189029
O 0.510862 -3.457855 -1.921665
O -1.011503 2.895532 -0.353842
O -3.430008 0.454569 -0.561922
O 1.238423 -0.835105 0.517744
O -3.693085 -2.097008 0.658906
O -2.651088 -1.809642 -1.952113
O 2.679777 -2.131581 -0.886648
O 0.603258 1.833983 -2.272783
O -0.130116 -0.346517 2.855391
O 4.677140 -0.288159 -1.478380
O 0.773933 1.674458 1.206781
Mo 0.851804 -2.796657 -0.354904
W 0.857021 2.434600 -0.649242
W -2.492949 -1.274628 -0.299810
W -2.675986 2.080462 0.099909
W 3.217288 -0.427433 -0.275524
Si 0.162286 0.160673 1.321235
H 5.527506 -0.720376 -1.257177
H 0.660419 -0.560315 3.387201

Total CPs

Type CP Number
3,-3 27
3,+1 5
3,-1 31

CP type: (3,-3) Atom

CP # x y z rho
1 -2.953340 2.235224 1.813706 0.3193176E+03
2 2.568092 1.260261 -0.570028 0.3189328E+03
3 1.243440 -4.115956 0.693468 0.3194725E+03
4 -1.266709 0.220405 0.493878 0.3186306E+03
5 1.624171 3.993675 -0.733723 0.3193456E+03
6 -3.780568 3.217991 -0.629955 0.3193027E+03
7 3.983646 -0.534822 1.265966 0.3194092E+03
8 -0.933516 -2.339678 0.189029 0.3188845E+03
9 0.510862 -3.457855 -1.921665 0.3194704E+03
10 -1.011503 2.895532 -0.353842 0.3188193E+03
11 -3.430008 0.454569 -0.561922 0.3189290E+03
12 1.238423 -0.835105 0.517744 0.3186411E+03
13 -3.693085 -2.097008 0.658906 0.3193265E+03
14 -2.651088 -1.809642 -1.952113 0.3193283E+03
15 2.679777 -2.131581 -0.886648 0.3190193E+03
16 0.603258 1.833983 -2.272783 0.3193186E+03
17 -0.130116 -0.346517 2.855391 0.3185303E+03
18 4.677140 -0.288159 -1.478380 0.3186856E+03
19 0.773933 1.674458 1.206781 0.3187792E+03
20 0.851804 -2.796657 -0.354904 0.1240648E+06
21 0.857021 2.434600 -0.649242 0.4361414E+07
22 -2.492949 -1.274628 -0.299810 0.4361415E+07
23 -2.675986 2.080462 0.099909 0.4361416E+07
24 3.217288 -0.427433 -0.275524 0.4361416E+07
25 0.162286 0.160673 1.321235 0.1943355E+04
26 5.527506 -0.720376 -1.257177 0.4550558E+00
27 0.660419 -0.560315 3.387201 0.4595058E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.309635 0.644613 0.038284 0.3600473E-01 0.1488344E+00 0.2720370E-01 0.1817646E+01 -0.2589742E+01 0.3607774E-01 -0.3494688E-01 0.1130859E-02
31 -0.314035 -1.070230 0.509821 0.1468438E-01 0.6083331E-01 0.2994957E-02 0.9974653E+00 -0.1461675E+01 0.1266718E-01 -0.1012603E-01 0.2541146E-02
34 1.520754 0.644824 0.287686 0.1407524E-01 0.6371373E-01 0.2700467E-02 0.8874416E+00 -0.1265949E+01 0.1297488E-01 -0.1002133E-01 0.2953552E-02
41 -0.566058 1.526328 0.233692 0.1317273E-01 0.5412832E-01 0.2081727E-02 0.9353665E+00 -0.1315637E+01 0.1113096E-01 -0.8729844E-02 0.2401117E-02
42 1.768645 -1.645742 -0.190877 0.3839383E-01 0.1652821E+00 0.3342317E-01 0.1821754E+01 -0.2577752E+01 0.4009299E-01 -0.3886545E-01 0.1227539E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
29 -3.062995 1.205946 -0.246135 0.1555839E+00 0.5901308E+00 0.1263645E+01 0.5255405E+01 0.6435544E-01 0.2275791E+00 -0.3076256E+00 -0.8004645E-01
30 -1.653850 -1.827672 -0.050173 0.1360588E+00 0.5615122E+00 0.1021349E+01 0.4417044E+01 0.1298087E-01 0.1969281E+00 -0.2534780E+00 -0.5654999E-01
32 0.670456 -3.147990 -1.195478 0.2295127E+00 0.8350187E+00 0.2816582E+01 0.7100053E+01 0.3324272E-01 0.3861980E+00 -0.5636413E+00 -0.1774433E+00
33 -0.088722 -2.536445 -0.079256 0.1379906E+00 0.5647524E+00 0.1027949E+01 0.4496117E+01 0.9655944E-02 0.1999251E+00 -0.2586621E+00 -0.5873701E-01
35 1.805936 -2.427176 -0.622802 0.1127854E+00 0.4265609E+00 0.6196275E+00 0.4253245E+01 0.6899864E-01 0.1466880E+00 -0.1867357E+00 -0.4004775E-01
36 3.632330 -0.485913 0.562013 0.2526862E+00 0.8994521E+00 0.3414606E+01 0.7737563E+01 0.1912971E-01 0.4398907E+00 -0.6549183E+00 -0.2150276E+00
37 4.009027 -0.374035 -0.897428 0.1600008E+00 0.6306733E+00 0.1408343E+01 0.5152430E+01 0.1154731E+00 0.2405081E+00 -0.3233478E+00 -0.8283973E-01
38 -3.273567 2.695012 -0.294431 0.2383343E+00 0.8908197E+00 0.3100485E+01 0.7087085E+01 0.2062980E-01 0.4115248E+00 -0.6003446E+00 -0.1888198E+00
39 -1.931935 1.126696 0.308843 0.5061978E-01 0.2022727E+00 0.1029377E+00 0.2359806E+01 0.3055166E-01 0.5360063E-01 -0.5663308E-01 -0.3032457E-02
40 -1.781367 2.498363 -0.141491 0.1514318E+00 0.6218296E+00 0.1273420E+01 0.4767641E+01 0.3799035E-01 0.2271658E+00 -0.2988741E+00 -0.7170838E-01
43 2.913272 -1.334858 -0.593053 0.1666265E+00 0.6152615E+00 0.1435648E+01 0.5651018E+01 0.7014133E-01 0.2474125E+00 -0.3410096E+00 -0.9359712E-01
44 -2.827553 2.165012 1.028770 0.2409414E+00 0.8564272E+00 0.3064302E+01 0.7506574E+01 0.3212105E-02 0.4106060E+00 -0.6071051E+00 -0.1964992E+00
45 -0.137474 2.660665 -0.482087 0.1374001E+00 0.5612192E+00 0.1035895E+01 0.4492200E+01 0.1128245E-01 0.1985828E+00 -0.2568607E+00 -0.5827795E-01
46 0.720323 2.105705 -1.526822 0.2373078E+00 0.8662942E+00 0.3027203E+01 0.7235485E+01 0.3556455E-01 0.4055515E+00 -0.5945294E+00 -0.1889779E+00
47 0.806075 2.011150 0.322929 0.1224349E+00 0.4785776E+00 0.7460572E+00 0.4346797E+01 0.2552739E-01 0.1664413E+00 -0.2132381E+00 -0.4679686E-01
48 1.273146 3.279609 -0.696373 0.2429539E+00 0.8654373E+00 0.3111609E+01 0.7532122E+01 0.2713943E-01 0.4158470E+00 -0.6153347E+00 -0.1994877E+00
49 2.181177 -0.618567 0.137485 0.8096022E-01 0.3219032E+00 0.3054048E+00 0.3243451E+01 0.2867330E-01 0.9715375E-01 -0.1138317E+00 -0.1667795E-01
50 2.850635 0.472260 -0.429376 0.1847329E+00 0.7556947E+00 0.1930459E+01 0.5463954E+01 0.4382429E-01 0.2979942E+00 -0.4070646E+00 -0.1090705E+00
51 0.416345 0.787197 1.266248 0.1443092E+00 0.7858602E+00 0.1820629E+01 0.3481430E+01 0.2071328E-01 0.2449733E+00 -0.2934815E+00 -0.4850821E-01
52 0.064737 -0.052468 1.959175 0.1433995E+00 0.7552009E+00 0.1778854E+01 0.3584785E+01 0.8537384E-01 0.2386682E+00 -0.2885362E+00 -0.4986797E-01
53 0.604900 -0.250134 0.988221 0.1314499E+00 0.6772635E+00 0.1414361E+01 0.3457716E+01 0.4408097E-01 0.2104516E+00 -0.2515874E+00 -0.4113576E-01
54 1.035005 -1.777118 0.102455 0.7544989E-01 0.2965572E+00 0.2567128E+00 0.3130418E+01 0.7183138E-01 0.8810736E-01 -0.1020754E+00 -0.1396807E-01
55 -1.836856 -0.504061 0.124089 0.9848248E-01 0.3924752E+00 0.4755968E+00 0.3687505E+01 0.9629621E-01 0.1257148E+00 -0.1533108E+00 -0.2759599E-01
56 1.746690 1.805295 -0.600556 0.9869320E-01 0.4045887E+00 0.5035086E+00 0.3589865E+01 0.3074808E-01 0.1279489E+00 -0.1547506E+00 -0.2680173E-01
57 0.485905 -0.511446 3.264701 0.3353644E+00 -0.1782466E+01 0.6464104E+01 -0.6258258E+01 0.4824933E-02 0.1677195E+00 -0.7810556E+00 -0.6133360E+00
58 -3.143665 -1.720313 0.219589 0.2412667E+00 0.8655185E+00 0.3092541E+01 0.7444446E+01 0.2698832E-01 0.4127241E+00 -0.6090687E+00 -0.1963445E+00
59 5.336433 -0.625363 -1.303566 0.3320613E+00 -0.1777840E+01 0.6402295E+01 -0.6171881E+01 0.1513490E-02 0.1608857E+00 -0.7662315E+00 -0.6053457E+00
60 1.061902 -3.504504 0.206152 0.2325085E+00 0.8109309E+00 0.2797335E+01 0.7470690E+01 0.1897265E-01 0.3875807E+00 -0.5724287E+00 -0.1848480E+00
61 -2.970328 -0.347880 -0.424784 0.1293500E+00 0.4945617E+00 0.8533220E+00 0.4609672E+01 0.5928514E-01 0.1774172E+00 -0.2311940E+00 -0.5377681E-01
62 -2.578192 -1.563131 -1.195589 0.2402155E+00 0.8742227E+00 0.3104295E+01 0.7316884E+01 0.3145124E-01 0.4122282E+00 -0.6059007E+00 -0.1936725E+00
63 -0.428730 0.175066 0.978181 0.1379560E+00 0.7315285E+00 0.1633961E+01 0.3469626E+01 0.2708859E-01 0.2276769E+00 -0.2724716E+00 -0.4479472E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 44 1 10 1.742979 1.743041 21
2 60 2 5 1.730032 1.730090 21
3 33 2 13 1.921474 1.922170 23
4 32 2 14 1.734407 1.734440 21
5 54 2 18 2.181439 2.182108 25
6 35 2 21 2.016572 2.017314 23
7 56 3 4 2.076803 2.077145 25
8 50 3 12 1.832075 1.832604 23
9 48 4 7 1.739647 1.739691 21
10 45 4 16 1.947076 1.947678 23
11 46 4 22 1.749578 1.749618 21
12 47 4 25 2.007371 2.008215 25
13 55 6 8 2.090150 2.090692 25
14 39 6 10 2.366662 2.367203 27
15 63 6 15 1.652305 1.652513 21
16 30 8 13 1.950673 1.951201 23
17 61 8 17 1.984164 1.985076 23
18 58 8 19 1.742347 1.742370 21
19 62 8 20 1.743948 1.743959 21
20 38 9 10 1.745502 1.745516 21
21 40 10 16 1.908070 1.908513 23
22 29 10 17 1.910523 1.910979 23
23 36 11 12 1.724828 1.724832 20
24 49 12 18 2.170570 2.171234 25
25 43 12 21 1.888521 1.889020 23
26 37 12 24 1.896689 1.898130 23
27 53 15 18 1.671898 1.671933 20
28 52 15 23 1.642065 1.643119 21
29 51 15 25 1.636692 1.636798 21
30 57 23 27 0.976461 0.976735 19
31 59 24 26 0.979216 0.979438 18

Timing

Factor
Cpu 11124.71
System 1104.41
Elapsed 12709.65


Report data Creative Commons License
This HTML file Creative Commons License