GENERAL INFO

Title: /SiMoW Si01Mo01W05O22-0H-iso-96
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114662
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO22SiW5
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: -4
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 0.55
System 0.03
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.01
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.04
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.16
System 0.06
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -203.7501 eV
Kinetic Energy 231.3396 eV
Coulomb (Steric+OrbInt) Energy -41.4044 eV
XC Energy -222.9096 eV
Solvation -21.6696 eV
Total Bonding Energy -258.3942 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000045699
Orthogonalized Fragments: 0.00026543606736
SCF: 0.00021193292347

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
1.62660878 -2.21718477 -3.78593205 4.67921424

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.08536052 -36.92611388 -48.04842622 10.52576049 33.23737131 -5.44039997

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.015658 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.579 39.283 131.168 218.031
Internal Energy (kcal.mol-1): 0.889 0.889 65.719 67.497
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 109.370 115.332
G (kJ.mol-1 // kcal.mol-1) -24918.3 // -5955.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.117531 -2.469499 2.299050
W 2.611992 2.195632 -0.291744
W -1.747596 -2.400737 -0.878622
W -2.856887 0.605465 -1.792960
W 2.233269 0.044728 2.731308
O 1.566319 -1.708152 3.317094
O 0.476739 0.498289 -3.586722
O -3.613893 0.966549 -3.333387
O 4.155989 1.458766 -0.655411
O -2.968156 -1.294829 -1.972371
O -0.988879 -3.266451 -2.192759
O 0.685232 -0.538653 1.399343
O -1.306576 -0.388403 -0.452259
O 0.782827 1.242835 -0.599957
O -1.058452 1.582298 1.460256
O -3.019102 -3.409791 -0.224655
O -4.011242 1.121109 -0.592339
O 2.334768 1.511817 1.488594
O 2.068494 2.554178 -2.159269
O -0.005264 3.226149 -3.835668
O -1.462658 1.917415 -1.868221
O -1.334720 -2.114458 3.194384
O 1.942734 0.939925 4.204249
O -0.425849 -2.731671 0.479929
O 2.888306 3.867689 0.152205
O 0.505194 -4.144312 2.653231
O 3.922682 -0.412704 2.709263
Mo 0.308055 1.963896 -2.671724
Si -0.295557 0.569818 0.539863

Total CPs

Type CP Number
3,-3 29
3,+1 6
3,-1 34

CP type: (3,-3) Atom

CP # x y z rho
1 0.117531 -2.469499 2.299050 0.4361416E+07
2 2.611992 2.195632 -0.291744 0.4361416E+07
3 -1.747596 -2.400737 -0.878622 0.4361416E+07
4 -2.856887 0.605465 -1.792960 0.4361416E+07
5 2.233269 0.044728 2.731308 0.4361416E+07
6 1.566319 -1.708152 3.317094 0.3189365E+03
7 0.476739 0.498289 -3.586722 0.3194411E+03
8 -3.613893 0.966549 -3.333387 0.3192739E+03
9 4.155989 1.458766 -0.655411 0.3192936E+03
10 -2.968156 -1.294829 -1.972371 0.3189363E+03
11 -0.988879 -3.266451 -2.192759 0.3192960E+03
12 0.685232 -0.538653 1.399343 0.3186706E+03
13 -1.306576 -0.388403 -0.452259 0.3186401E+03
14 0.782827 1.242835 -0.599957 0.3186683E+03
15 -1.058452 1.582298 1.460256 0.3188457E+03
16 -3.019102 -3.409791 -0.224655 0.3192885E+03
17 -4.011242 1.121109 -0.592339 0.3193067E+03
18 2.334768 1.511817 1.488594 0.3187983E+03
19 2.068494 2.554178 -2.159269 0.3190067E+03
20 -0.005264 3.226149 -3.835668 0.3194130E+03
21 -1.462658 1.917415 -1.868221 0.3189053E+03
22 -1.334720 -2.114458 3.194384 0.3193083E+03
23 1.942734 0.939925 4.204249 0.3192900E+03
24 -0.425849 -2.731671 0.479929 0.3188001E+03
25 2.888306 3.867689 0.152205 0.3192819E+03
26 0.505194 -4.144312 2.653231 0.3192701E+03
27 3.922682 -0.412704 2.709263 0.3192853E+03
28 0.308055 1.963896 -2.671724 0.1240650E+06
29 -0.295557 0.569818 0.539863 0.1943447E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -0.389439 -1.214084 0.505102 0.1166705E-01 0.5338748E-01 0.1974646E-02 0.7746558E+00 -0.1301930E+01 0.1062112E-01 -0.7895368E-02 0.2725752E-02
31 -2.168449 -0.679919 -1.236173 0.3842849E-01 0.1612221E+00 0.3492127E-01 0.1870441E+01 -0.3883586E+01 0.3943521E-01 -0.3856488E-01 0.8703234E-03
32 -0.765115 1.045584 -0.895851 0.1322519E-01 0.5513866E-01 0.2255082E-02 0.9243300E+00 -0.1349112E+01 0.1131337E-01 -0.8842082E-02 0.2471292E-02
33 1.185740 0.863711 0.881915 0.1455306E-01 0.6139730E-01 0.2847853E-02 0.9736162E+00 -0.1376300E+01 0.1272361E-01 -0.1009789E-01 0.2625716E-02
34 1.233638 1.892736 -1.505183 0.3849208E-01 0.1634497E+00 0.3347767E-01 0.1850041E+01 -0.2808815E+01 0.3984114E-01 -0.3881985E-01 0.1021281E-02
49 1.047820 -1.175922 2.335491 0.4016057E-01 0.1713699E+00 0.4050883E-01 0.1893847E+01 -0.4655134E+01 0.4208451E-01 -0.4132654E-01 0.7579739E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
35 1.649784 1.694109 -0.434606 0.1009051E+00 0.3909334E+00 0.4854913E+00 0.3855071E+01 0.1071084E+00 0.1279504E+00 -0.1581675E+00 -0.3021705E-01
36 2.075860 0.529311 3.529230 0.2376984E+00 0.8531166E+00 0.2996068E+01 0.7367417E+01 0.2274964E-01 0.4040721E+00 -0.5948652E+00 -0.1907930E+00
37 -2.385351 -1.794465 -1.445092 0.1317328E+00 0.5080792E+00 0.8964358E+00 0.4625636E+01 0.5984233E-01 0.1826044E+00 -0.2381890E+00 -0.5558462E-01
38 -1.502651 -1.350642 -0.642150 0.9516734E-01 0.3765423E+00 0.4326357E+00 0.3630329E+01 0.1021163E+00 0.1197142E+00 -0.1452929E+00 -0.2557865E-01
39 0.329867 -3.374128 2.489537 0.2325968E+00 0.8762204E+00 0.2964548E+01 0.6918406E+01 0.2622568E-01 0.3986221E+00 -0.5781891E+00 -0.1795670E+00
40 1.233587 2.269652 -2.382343 0.1423305E+00 0.5205543E+00 0.1001331E+01 0.5136219E+01 0.7844595E-01 0.1981624E+00 -0.2661862E+00 -0.6802384E-01
41 2.282217 0.813538 2.055813 0.1439450E+00 0.6084460E+00 0.1185170E+01 0.4477672E+01 0.1354270E-01 0.2149252E+00 -0.2777390E+00 -0.6281375E-01
42 3.448017 1.796254 -0.489424 0.2369942E+00 0.8567103E+00 0.2998162E+01 0.7300322E+01 0.2471150E-01 0.4033793E+00 -0.5925810E+00 -0.1892017E+00
43 -2.436987 -2.946042 -0.524105 0.2364963E+00 0.8587873E+00 0.2995280E+01 0.7257185E+01 0.2559426E-01 0.4028136E+00 -0.5909305E+00 -0.1881168E+00
44 -1.336868 -2.869534 -1.590846 0.2383116E+00 0.8557221E+00 0.3012654E+01 0.7376592E+01 0.2440194E-01 0.4056334E+00 -0.5973363E+00 -0.1917029E+00
45 -1.048973 -2.560391 -0.146598 0.1439568E+00 0.6114718E+00 0.1191014E+01 0.4456122E+01 0.9665493E-02 0.2154450E+00 -0.2780220E+00 -0.6257705E-01
46 0.397629 -1.460763 1.823798 0.7556631E-01 0.2975807E+00 0.2566751E+00 0.3127678E+01 0.4798584E-01 0.8837749E-01 -0.1023598E+00 -0.1398230E-01
47 0.108528 0.113188 0.890109 0.1188903E+00 0.5671967E+00 0.1034934E+01 0.3492398E+01 0.3664679E-01 0.1770693E+00 -0.2123395E+00 -0.3527014E-01
48 0.889373 -2.050558 2.827866 0.1499621E+00 0.5652827E+00 0.1165461E+01 0.5160006E+01 0.7254304E-01 0.2157497E+00 -0.2901787E+00 -0.7442903E-01
50 2.304981 2.372674 -1.276606 0.1321120E+00 0.5047698E+00 0.8946570E+00 0.4678321E+01 0.6791236E-01 0.1825231E+00 -0.2388538E+00 -0.5633066E-01
51 2.760407 3.101079 -0.051803 0.2353547E+00 0.8524757E+00 0.2952150E+01 0.7252190E+01 0.2703597E-01 0.3996758E+00 -0.5862326E+00 -0.1865568E+00
52 -2.901003 -0.407940 -1.878047 0.1556070E+00 0.5839060E+00 0.1257630E+01 0.5312744E+01 0.7473246E-01 0.2265736E+00 -0.3071708E+00 -0.8059714E-01
53 -3.264929 0.799013 -2.626362 0.2333200E+00 0.8787108E+00 0.2984946E+01 0.6934587E+01 0.2195901E-01 0.4003475E+00 -0.5810173E+00 -0.1806698E+00
54 -2.044440 0.104663 -1.094681 0.6433317E-01 0.2466581E+00 0.1706851E+00 0.2885644E+01 0.2671198E-01 0.7076665E-01 -0.7986879E-01 -0.9102136E-02
55 -0.704703 0.166927 0.133912 0.1189339E+00 0.5671350E+00 0.1036334E+01 0.3494913E+01 0.3165121E-01 0.1771095E+00 -0.2124352E+00 -0.3532572E-01
56 -0.178797 -2.596461 1.331015 0.1480687E+00 0.6116890E+00 0.1236262E+01 0.4668612E+01 0.1461930E-01 0.2209373E+00 -0.2889523E+00 -0.6801504E-01
57 -3.484038 0.885131 -1.143366 0.2403224E+00 0.8509295E+00 0.3032190E+01 0.7522752E+01 0.4675504E-02 0.4085437E+00 -0.6043551E+00 -0.1958114E+00
58 0.535549 1.591618 -1.593230 0.6559085E-01 0.2586630E+00 0.1869696E+00 0.2841958E+01 0.3666033E-01 0.7374005E-01 -0.8281435E-01 -0.9074303E-02
59 0.141062 2.640824 -3.291296 0.2225996E+00 0.8337199E+00 0.2682286E+01 0.6757720E+01 0.2858840E-01 0.3737052E+00 -0.5389805E+00 -0.1652753E+00
60 1.863085 -0.882798 3.025100 0.1363320E+00 0.5204937E+00 0.9580542E+00 0.4781094E+01 0.6623202E-01 0.1904377E+00 -0.2507519E+00 -0.6031425E-01
61 0.150403 0.846995 0.074653 0.1205173E+00 0.5766554E+00 0.1077186E+01 0.3513816E+01 0.3586825E-01 0.1805368E+00 -0.2169097E+00 -0.3637291E-01
62 3.147821 -0.204433 2.718643 0.2362184E+00 0.8564138E+00 0.2983565E+01 0.7263051E+01 0.2573302E-01 0.4019097E+00 -0.5897159E+00 -0.1878062E+00
63 -0.614944 0.994519 0.924917 0.1713492E+00 0.1079028E+01 0.2944163E+01 0.3375856E+01 0.2874169E-02 0.3316147E+00 -0.3934725E+00 -0.6185778E-01
64 -0.624136 1.924996 -2.248380 0.1307954E+00 0.5253055E+00 0.9006175E+00 0.4421013E+01 0.8148011E-02 0.1843169E+00 -0.2373073E+00 -0.5299048E-01
65 1.418258 -0.241717 2.032611 0.9257225E-01 0.3529058E+00 0.3918555E+00 0.3699040E+01 0.8799324E-01 0.1132098E+00 -0.1381932E+00 -0.2498338E-01
66 -2.102292 1.291156 -1.837971 0.1494137E+00 0.6046886E+00 0.1224684E+01 0.4794376E+01 0.1613466E-01 0.2215774E+00 -0.2919827E+00 -0.7040529E-01
67 0.398859 1.179697 -3.163102 0.2288434E+00 0.8037739E+00 0.2722802E+01 0.7340232E+01 0.4140553E-02 0.3797909E+00 -0.5586384E+00 -0.1788475E+00
68 -0.669373 -2.278644 2.785387 0.2408032E+00 0.8580835E+00 0.3070892E+01 0.7484926E+01 0.6712783E-02 0.4106261E+00 -0.6067312E+00 -0.1961052E+00
69 2.458074 1.816900 0.648353 0.1433559E+00 0.6059036E+00 0.1175378E+01 0.4465828E+01 0.1515781E-01 0.2137282E+00 -0.2759804E+00 -0.6225226E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 48 1 2 1.927447 1.927924 23
2 46 1 13 2.204523 2.205129 25
3 68 1 24 1.742616 1.742683 22
4 56 1 26 1.916558 1.916865 23
5 39 1 28 1.755200 1.755218 21
6 60 2 11 1.964830 1.965563 23
7 67 3 4 1.735996 1.736055 21
8 58 3 15 2.244450 2.245299 25
9 40 3 21 1.926185 1.926774 23
10 59 3 22 1.745342 1.745374 21
11 64 3 23 1.945045 1.945452 23
12 53 5 9 1.753954 1.753962 21
13 42 6 7 1.749044 1.749054 21
14 35 6 15 2.085345 2.085851 25
15 69 6 20 1.927189 1.927617 23
16 50 6 21 1.977775 1.978514 23
17 51 6 27 1.751917 1.751931 23
18 37 8 10 1.977140 1.978017 23
19 44 8 12 1.747017 1.747036 21
20 38 8 14 2.103752 2.104298 25
21 43 8 18 1.750025 1.750033 20
22 45 8 26 1.924108 1.924649 25
23 52 9 10 1.911985 1.912432 23
24 54 9 14 2.277876 2.278373 27
25 57 9 19 1.743535 1.743620 24
26 66 9 23 1.915920 1.916382 23
27 65 11 13 2.123884 2.124431 25
28 41 11 20 1.925355 1.925842 23
29 36 11 25 1.747954 1.747973 21
30 62 11 29 1.750385 1.750393 20
31 47 13 17 1.711537 1.711579 21
32 55 14 17 1.710162 1.710414 22
33 61 15 17 1.707353 1.707426 21
34 63 16 17 1.566604 1.566605 22

Timing

Factor
Cpu 13266.08
System 1158.88
Elapsed 14952.06


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