GENERAL INFO

Title: /SiMoW Si01Mo01W04O19-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114686
Program: ADF 2019
Author: Buils, Jordi
Formula: HMoO19SiW4
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: -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 0.30
System 0.04
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.54
System 0.03
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.26

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -176.7101 eV
Kinetic Energy 201.0739 eV
Coulomb (Steric+OrbInt) Energy -42.9396 eV
XC Energy -192.6373 eV
Solvation -12.9252 eV
Total Bonding Energy -224.1383 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000040631
Orthogonalized Fragments: 0.00028015960434
SCF: 0.00019256970236

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
3.83244920 0.04960699 6.82755470 7.82979124

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.28804500 15.70752400 13.03864416 -18.05960075 -5.17282963 62.34764575

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.035770 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.041 38.068 117.193 202.303
Internal Energy (kcal.mol-1): 0.889 0.889 64.314 66.091
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 98.213 104.175
G (kJ.mol-1 // kcal.mol-1) -21599.4 // -5162.4

QTAIM

Geometry in the CP search

Atom x y z
O -2.867172 2.395974 1.833090
O 2.643828 1.289162 -0.649922
O 1.189762 -4.136780 0.386150
O -1.386225 0.172334 0.713415
O 1.536365 3.879885 -0.996908
O -3.762097 3.212487 -0.652788
O 3.818273 -0.506169 1.431069
O -0.989205 -2.359081 0.150422
O 0.431554 -3.060648 -2.127723
O -1.013008 2.707617 -0.495861
O -3.505702 0.445463 -0.419835
O 1.110573 -0.839609 0.468910
O -3.725218 -2.121293 0.853849
O -2.850121 -1.801559 -1.819238
O 2.678462 -2.076634 -0.913671
O 0.562014 1.547308 -2.336669
O 0.017308 -0.278822 2.940344
O 4.875772 -0.357671 -1.118663
O 0.749651 1.663946 1.138121
W 0.827403 -2.659242 -0.471604
W 0.914374 2.263515 -0.775296
W -2.573297 -1.298324 -0.166685
W -2.675233 2.079215 0.123238
Mo 3.365324 -0.412467 -0.248896
Si 0.136173 0.159049 1.352517
H 0.874543 -0.448254 3.376133

Total CPs

Type CP Number
3,-3 26
3,-1 30
3,+1 5

CP type: (3,-3) Atom

CP # x y z rho
1 -2.867172 2.395974 1.833090 0.3192840E+03
2 2.643828 1.289162 -0.649922 0.3189019E+03
3 1.189762 -4.136780 0.386150 0.3193028E+03
4 -1.386225 0.172334 0.713415 0.3186255E+03
5 1.536365 3.879885 -0.996908 0.3193116E+03
6 -3.762097 3.212487 -0.652788 0.3192705E+03
7 3.818273 -0.506169 1.431069 0.3194115E+03
8 -0.989205 -2.359081 0.150422 0.3188206E+03
9 0.431554 -3.060648 -2.127723 0.3193033E+03
10 -1.013008 2.707617 -0.495861 0.3188207E+03
11 -3.505702 0.445463 -0.419835 0.3189243E+03
12 1.110573 -0.839609 0.468910 0.3186446E+03
13 -3.725218 -2.121293 0.853849 0.3193052E+03
14 -2.850121 -1.801559 -1.819238 0.3193011E+03
15 2.678462 -2.076634 -0.913671 0.3189897E+03
16 0.562014 1.547308 -2.336669 0.3192959E+03
17 0.017308 -0.278822 2.940344 0.3185382E+03
18 4.875772 -0.357671 -1.118663 0.3194027E+03
19 0.749651 1.663946 1.138121 0.3187630E+03
20 0.827403 -2.659242 -0.471604 0.4361415E+07
21 0.914374 2.263515 -0.775296 0.4361415E+07
22 -2.573297 -1.298324 -0.166685 0.4361415E+07
23 -2.675233 2.079215 0.123238 0.4361416E+07
24 3.365324 -0.412467 -0.248896 0.1240651E+06
25 0.136173 0.159049 1.352517 0.1943346E+04
26 0.874543 -0.448254 3.376133 0.4624573E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -2.722392 -1.568415 -1.062248 0.2367160E+00 0.8689186E+00 0.3027972E+01 0.7183675E+01 0.3095586E-01 0.4049043E+00 -0.5925790E+00 -0.1876747E+00
30 -0.106578 2.482143 -0.613866 0.1204853E+00 0.4973845E+00 0.7841234E+00 0.4072029E+01 0.2026748E-01 0.1672876E+00 -0.2102291E+00 -0.4294147E-01
31 0.722623 1.873439 -1.618778 0.2348513E+00 0.8563276E+00 0.2959596E+01 0.7193854E+01 0.3172046E-01 0.3994003E+00 -0.5847186E+00 -0.1853184E+00
32 0.818811 1.925777 0.228524 0.1213912E+00 0.4698805E+00 0.7255483E+00 0.4364535E+01 0.2797905E-01 0.1637638E+00 -0.2100575E+00 -0.4629370E-01
35 2.199082 -0.618505 0.122063 0.4409589E-01 0.1809224E+00 0.7816583E-01 0.2096289E+01 0.4871483E-01 0.4595646E-01 -0.4668232E-01 -0.7258662E-03
36 -3.103946 1.200686 -0.158564 0.1553483E+00 0.5887100E+00 0.1256586E+01 0.5254799E+01 0.6579993E-01 0.2270163E+00 -0.3068552E+00 -0.7983885E-01
37 -2.779958 2.251137 1.049334 0.2368986E+00 0.8463069E+00 0.2966188E+01 0.7385096E+01 0.1904824E-02 0.4014702E+00 -0.5913637E+00 -0.1898935E+00
38 -1.720092 -1.847949 -0.006836 0.1426232E+00 0.5884499E+00 0.1128295E+01 0.4559187E+01 0.1038036E-01 0.2098605E+00 -0.2726086E+00 -0.6274805E-01
39 -0.492804 0.155377 1.085717 0.1380933E+00 0.7357504E+00 0.1648743E+01 0.3455441E+01 0.2269773E-01 0.2285560E+00 -0.2731744E+00 -0.4461840E-01
40 0.109518 -0.024012 2.009425 0.1403087E+00 0.7267211E+00 0.1667965E+01 0.3592415E+01 0.8496400E-01 0.2298987E+00 -0.2781171E+00 -0.4821840E-01
41 1.820125 1.732949 -0.696224 0.1237200E+00 0.5041953E+00 0.8201507E+00 0.4198369E+01 0.1532616E-01 0.1722325E+00 -0.2184161E+00 -0.4618364E-01
42 2.987269 -1.287389 -0.589923 0.1436752E+00 0.5360762E+00 0.1035675E+01 0.5066287E+01 0.6512965E-01 0.2025092E+00 -0.2709993E+00 -0.6849015E-01
43 3.608281 -0.462977 0.650633 0.2253430E+00 0.7923390E+00 0.2632731E+01 0.7257307E+01 0.2835762E-02 0.3716502E+00 -0.5452156E+00 -0.1735654E+00
44 4.171907 -0.384075 -0.713421 0.2231883E+00 0.8275162E+00 0.2669012E+01 0.6838418E+01 0.1778060E-01 0.3737069E+00 -0.5405348E+00 -0.1668279E+00
45 -3.047022 -0.364664 -0.287965 0.1264251E+00 0.4831366E+00 0.8095266E+00 0.4542192E+01 0.5906539E-01 0.1719602E+00 -0.2231363E+00 -0.5117608E-01
46 -1.992978 1.100343 0.428051 0.4948995E-01 0.1974702E+00 0.9723054E-01 0.2327949E+01 0.3142312E-01 0.5206588E-01 -0.5476421E-01 -0.2698335E-02
47 -0.136887 -2.481659 -0.148936 0.1386797E+00 0.5735543E+00 0.1064478E+01 0.4464029E+01 0.1192801E-01 0.2022742E+00 -0.2611598E+00 -0.5888560E-01
49 1.023911 -3.459979 -0.007374 0.2386376E+00 0.8555090E+00 0.3016648E+01 0.7395259E+01 0.2467213E-01 0.4061978E+00 -0.5985183E+00 -0.1923205E+00
50 0.613856 -2.874527 -1.369014 0.2367999E+00 0.8670139E+00 0.3024191E+01 0.7203712E+01 0.3105348E-01 0.4047406E+00 -0.5927277E+00 -0.1879871E+00
51 0.957238 -1.702584 0.029347 0.1036866E+00 0.4156983E+00 0.5367485E+00 0.3793495E+01 0.9838870E-01 0.1349893E+00 -0.1660540E+00 -0.3106471E-01
52 0.389367 0.781928 1.256671 0.1433048E+00 0.7777152E+00 0.1786734E+01 0.3477181E+01 0.2302821E-01 0.2422965E+00 -0.2901643E+00 -0.4786775E-01
53 1.803018 -2.330830 -0.690414 0.1276977E+00 0.4864905E+00 0.8262350E+00 0.4586807E+01 0.5890695E-01 0.1740583E+00 -0.2264940E+00 -0.5243571E-01
54 -3.198024 -1.744516 0.385614 0.2394222E+00 0.8548018E+00 0.3027491E+01 0.7441981E+01 0.2281755E-01 0.4075261E+00 -0.6013517E+00 -0.1938256E+00
55 2.966445 0.480257 -0.457114 0.1491218E+00 0.6020089E+00 0.1195349E+01 0.4800048E+01 0.3959189E-01 0.2207378E+00 -0.2909734E+00 -0.7023559E-01
56 -1.780330 2.400109 -0.202422 0.1619793E+00 0.6632220E+00 0.1465404E+01 0.5000962E+01 0.3930570E-01 0.2487348E+00 -0.3316641E+00 -0.8292932E-01
57 0.531399 -0.261474 0.986291 0.1375362E+00 0.7388875E+00 0.1636790E+01 0.3417666E+01 0.3524510E-01 0.2283675E+00 -0.2720132E+00 -0.4364566E-01
58 -3.262957 2.691018 -0.295577 0.2345561E+00 0.8774775E+00 0.2996480E+01 0.7005758E+01 0.1883777E-01 0.4023877E+00 -0.5854061E+00 -0.1830183E+00
59 -1.934591 -0.539436 0.297801 0.9953826E-01 0.3987611E+00 0.4885989E+00 0.3694455E+01 0.9664043E-01 0.1278437E+00 -0.1559972E+00 -0.2815345E-01
60 0.683415 -0.409148 3.274343 0.3359826E+00 -0.1760739E+01 0.6425384E+01 -0.6354960E+01 0.5244315E-02 0.1727695E+00 -0.7857237E+00 -0.6129542E+00
61 1.251283 3.139121 -0.896410 0.2389460E+00 0.8533699E+00 0.3008323E+01 0.7429770E+01 0.2616041E-01 0.4064092E+00 -0.5994759E+00 -0.1930667E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.383300 0.629155 0.184829 0.3577589E-01 0.1473744E+00 0.2652104E-01 0.1816249E+01 -0.2554675E+01 0.3571525E-01 -0.3458691E-01 0.1128343E-02
29 -0.640097 1.450005 0.303090 0.1263838E-01 0.5391372E-01 0.2012346E-02 0.8764610E+00 -0.1298899E+01 0.1095451E-01 -0.8430583E-02 0.2523924E-02
33 1.499932 0.590145 0.122821 0.1255591E-01 0.5238986E-01 0.1944877E-02 0.8921672E+00 -0.1313760E+01 0.1067916E-01 -0.8260864E-02 0.2418300E-02
34 2.129858 -1.153951 -0.155031 0.3326255E-01 0.1396050E+00 0.2157750E-01 0.1698131E+01 -0.2069558E+01 0.3314533E-01 -0.3138939E-01 0.1755933E-02
48 -0.444243 -1.067027 0.509891 0.1486749E-01 0.6426281E-01 0.3179298E-02 0.9639390E+00 -0.1407291E+01 0.1329153E-01 -0.1051735E-01 0.2774175E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 37 1 10 1.749505 1.749550 21
2 49 2 5 1.746472 1.746497 21
3 47 2 13 1.943470 1.943990 23
4 50 2 14 1.749444 1.749454 21
5 51 2 18 2.067805 2.068355 25
6 53 2 21 1.990295 1.991214 23
7 41 3 4 1.988994 1.989648 23
8 55 3 12 1.891275 1.891796 23
9 61 4 7 1.746035 1.746072 21
10 30 4 16 1.997526 1.998147 23
11 31 4 22 1.753566 1.753583 20
12 32 4 25 2.011910 2.012709 25
13 59 6 8 2.084838 2.085417 25
14 46 6 10 2.376141 2.376638 27
15 39 6 15 1.651158 1.651362 20
16 38 8 13 1.932644 1.933176 23
17 45 8 17 1.993554 1.994492 23
18 54 8 19 1.745190 1.745222 21
19 27 8 20 1.749516 1.749529 20
20 58 9 10 1.751512 1.751527 21
21 56 10 16 1.881799 1.882223 23
22 36 10 17 1.911479 1.911923 23
23 43 11 12 1.742477 1.742522 21
24 35 12 18 2.404495 2.405064 27
25 42 12 21 1.919155 1.919658 23
26 44 12 24 1.743832 1.743863 23
27 57 15 18 1.651525 1.651777 20
28 40 15 23 1.651380 1.652319 20
29 52 15 25 1.639219 1.639313 20
30 60 23 26 0.976458 0.976702 20

Timing

Factor
Cpu 11030.67
System 1089.38
Elapsed 12594.84


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