GENERAL INFO

Title: /PMo P01Mo05O19-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114915
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo5O19P
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 0.34
System 0.04
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.61
System 0.01
Elapsed 1.11

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -159.6695 eV
Kinetic Energy 196.6213 eV
Coulomb (Steric+OrbInt) Energy -77.9395 eV
XC Energy -165.5551 eV
Solvation -5.7419 eV
Total Bonding Energy -212.2847 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000041679
Orthogonalized Fragments: 0.00028670290310
SCF: 0.00011589052920

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
2.61129263 -0.20035043 1.59246456 3.06511547

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.58557857 5.51754248 5.71652177 -9.46381262 -0.89991244 39.04939119

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.073345 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.010 37.216 111.790 195.015
Internal Energy (kcal.mol-1): 0.889 0.889 64.732 66.510
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 96.443 102.405
G (kJ.mol-1 // kcal.mol-1) -20444.9 // -4886.4

QTAIM

Geometry in the CP search

Atom x y z
O -2.928641 2.632016 1.456300
O 2.790869 1.414254 -0.340916
O 1.185380 -3.963499 0.033926
O -1.456131 0.110709 1.201983
O 1.456471 3.968826 -0.598449
O -3.659175 3.022407 -1.170198
O 3.115757 -0.685670 1.757826
O -1.062240 -2.336784 -0.038288
O 0.425998 -2.825874 -2.409196
O -0.935225 2.319775 -0.770817
O -3.441323 0.283766 -0.426152
O 0.775401 -0.456775 0.009909
O -3.512718 -1.983500 1.563611
O -3.595006 -2.353995 -1.153037
O 2.619536 -1.790497 -0.981535
O 1.139190 1.914751 -2.439309
O 0.555656 -0.592583 2.587946
O 5.011616 -0.380667 -0.275578
O 0.621148 1.644494 1.280195
Mo 0.738320 -2.483096 -0.743187
Mo 1.046362 2.301480 -0.749298
Mo -2.765043 -1.472043 0.090930
Mo -2.681448 2.018889 -0.146847
Mo 3.307859 -0.357800 0.036569
P 0.072948 0.193225 1.284167
H 1.558603 -0.682617 2.512930

Total CPs

Type CP Number
3,-3 26
3,-1 31
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -2.928641 2.632016 1.456300 0.3194522E+03
2 2.790869 1.414254 -0.340916 0.3190014E+03
3 1.185380 -3.963499 0.033926 0.3194864E+03
4 -1.456131 0.110709 1.201983 0.3188643E+03
5 1.456471 3.968826 -0.598449 0.3195065E+03
6 -3.659175 3.022407 -1.170198 0.3194448E+03
7 3.115757 -0.685670 1.757826 0.3193328E+03
8 -1.062240 -2.336784 -0.038288 0.3189145E+03
9 0.425998 -2.825874 -2.409196 0.3194918E+03
10 -0.935225 2.319775 -0.770817 0.3189190E+03
11 -3.441323 0.283766 -0.426152 0.3190047E+03
12 0.775401 -0.456775 0.009909 0.3188327E+03
13 -3.512718 -1.983500 1.563611 0.3194767E+03
14 -3.595006 -2.353995 -1.153037 0.3194592E+03
15 2.619536 -1.790497 -0.981535 0.3190649E+03
16 1.139190 1.914751 -2.439309 0.3194785E+03
17 0.555656 -0.592583 2.587946 0.3187276E+03
18 5.011616 -0.380667 -0.275578 0.3194576E+03
19 0.621148 1.644494 1.280195 0.3189201E+03
20 0.738320 -2.483096 -0.743187 0.1240647E+06
21 1.046362 2.301480 -0.749298 0.1240646E+06
22 -2.765043 -1.472043 0.090930 0.1240649E+06
23 -2.681448 2.018889 -0.146847 0.1240650E+06
24 3.307859 -0.357800 0.036569 0.1240651E+06
25 0.072948 0.193225 1.284167 0.2439627E+04
26 1.558603 -0.682617 2.512930 0.4245115E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -3.205142 2.556452 -0.692951 0.2289036E+00 0.8178609E+00 0.2742708E+01 0.7216969E+01 0.1389438E-01 0.3822467E+00 -0.5600282E+00 -0.1777815E+00
28 -2.035045 1.030745 0.522739 0.2588389E-01 0.1013599E+00 0.2072995E-01 0.1539795E+01 0.2158630E+00 0.2339637E-01 -0.2145278E-01 0.1943596E-02
29 -2.055842 -0.664886 0.653439 0.5078918E-01 0.2091373E+00 0.1113981E+00 0.2295094E+01 0.1008853E-01 0.5485578E-01 -0.5742724E-01 -0.2571462E-02
33 2.005357 -0.406996 0.040137 0.3334921E-01 0.1346244E+00 0.3850021E-01 0.1768610E+01 0.1509834E+00 0.3235815E-01 -0.3106020E-01 0.1297948E-02
34 2.929174 -1.112740 -0.494133 0.1547543E+00 0.5833739E+00 0.1227239E+01 0.5269114E+01 0.5032854E-01 0.2253066E+00 -0.3047698E+00 -0.7946315E-01
35 -3.103816 -0.537310 -0.170206 0.1304393E+00 0.5058151E+00 0.8715253E+00 0.4570557E+01 0.4143301E-01 0.1806299E+00 -0.2348060E+00 -0.5417609E-01
37 1.719287 -2.097976 -0.849603 0.1120432E+00 0.4263853E+00 0.6111701E+00 0.4208428E+01 0.4411051E-01 0.1458314E+00 -0.1850664E+00 -0.3923505E-01
38 -0.210996 -2.388364 -0.374458 0.1304849E+00 0.5484158E+00 0.9347937E+00 0.4217970E+01 0.2422947E-01 0.1877860E+00 -0.2384681E+00 -0.5068208E-01
39 0.814269 1.930910 0.295441 0.7768353E-01 0.2990053E+00 0.2675308E+00 0.3259486E+01 0.4088067E-02 0.9044272E-01 -0.1061341E+00 -0.1569138E-01
40 0.003902 2.301982 -0.743345 0.1175695E+00 0.4878805E+00 0.7398348E+00 0.3985266E+01 0.2073337E-01 0.1623273E+00 -0.2026845E+00 -0.4035719E-01
41 1.949373 1.814231 -0.523701 0.1151331E+00 0.4540154E+00 0.6713943E+00 0.4135643E+01 0.1131513E-01 0.1539045E+00 -0.1943051E+00 -0.4040062E-01
42 -2.814282 2.347653 0.712101 0.2301934E+00 0.8104514E+00 0.2765982E+01 0.7351474E+01 0.2025300E-02 0.3833257E+00 -0.5640386E+00 -0.1807129E+00
43 -3.069535 1.096062 -0.280903 0.1426612E+00 0.5556537E+00 0.1057967E+01 0.4830427E+01 0.3532885E-01 0.2044441E+00 -0.2699748E+00 -0.6553071E-01
45 0.571314 -2.666527 -1.636703 0.2329981E+00 0.8207352E+00 0.2836469E+01 0.7407371E+01 0.2721770E-01 0.3901013E+00 -0.5750188E+00 -0.1849175E+00
46 0.740163 -1.437365 -0.329207 0.7781923E-01 0.3090704E+00 0.2789450E+00 0.3162525E+01 0.5425063E-01 0.9223851E-01 -0.1072094E+00 -0.1497092E-01
47 2.061143 -0.671314 2.219816 0.4152235E-01 0.1180885E+00 0.7186357E-01 0.2905419E+01 0.3268975E-01 0.3397710E-01 -0.3843208E-01 -0.4454983E-02
49 3.017536 0.573720 -0.164478 0.1531526E+00 0.6048196E+00 0.1242674E+01 0.4994914E+01 0.4761717E-01 0.2266792E+00 -0.3021535E+00 -0.7547428E-01
50 -1.858578 -1.912656 0.014743 0.1397036E+00 0.5749023E+00 0.1064255E+01 0.4508497E+01 0.9201164E-02 0.2038148E+00 -0.2639039E+00 -0.6008919E-01
51 -1.752052 2.173378 -0.463177 0.1517075E+00 0.6339746E+00 0.1281774E+01 0.4690509E+01 0.2091008E-01 0.2295651E+00 -0.3006365E+00 -0.7107143E-01
52 4.219066 -0.370185 -0.129656 0.2303830E+00 0.8283977E+00 0.2792616E+01 0.7202085E+01 0.8958168E-02 0.3866575E+00 -0.5662157E+00 -0.1795581E+00
53 -3.208367 -1.942376 -0.575228 0.2279661E+00 0.8468758E+00 0.2804558E+01 0.6922199E+01 0.2118160E-01 0.3854061E+00 -0.5590932E+00 -0.1736871E+00
54 0.283339 -0.122558 1.802903 0.1890957E+00 0.5387111E+00 0.1657043E+01 0.7968809E+01 0.9538860E-01 0.2686554E+00 -0.4026331E+00 -0.1339777E+00
55 -0.547865 0.152818 1.246835 0.2132900E+00 0.8284400E+00 0.2778627E+01 0.6333392E+01 0.1342962E-01 0.3566915E+00 -0.5062729E+00 -0.1495815E+00
56 1.266538 3.195249 -0.670013 0.2361730E+00 0.8242656E+00 0.2898252E+01 0.7543908E+01 0.1414955E-01 0.3964686E+00 -0.5868708E+00 -0.1904022E+00
57 1.094812 2.090101 -1.652925 0.2286179E+00 0.8394130E+00 0.2803896E+01 0.7017048E+01 0.3258467E-01 0.3853272E+00 -0.5608012E+00 -0.1754740E+00
58 3.200875 -0.532588 0.955752 0.2133767E+00 0.7668006E+00 0.2367069E+01 0.6847139E+01 0.1682731E-01 0.3465664E+00 -0.5014326E+00 -0.1548662E+00
59 0.350869 -0.082097 0.774576 0.1870530E+00 0.5786471E+00 0.1678300E+01 0.7285740E+01 0.2938514E-01 0.2721025E+00 -0.3995433E+00 -0.1274408E+00
60 0.295034 0.781100 1.278181 0.2068898E+00 0.7424973E+00 0.2397865E+01 0.6716609E+01 0.4648566E-01 0.3315439E+00 -0.4774634E+00 -0.1459195E+00
61 -3.166947 -1.746850 0.879719 0.2332712E+00 0.8068127E+00 0.2802977E+01 0.7549920E+01 0.6502177E-03 0.3882759E+00 -0.5748486E+00 -0.1865727E+00
62 0.978693 -3.275638 -0.325724 0.2320711E+00 0.8248568E+00 0.2831777E+01 0.7321552E+01 0.3144238E-01 0.3891108E+00 -0.5720074E+00 -0.1828966E+00
63 1.337383 -0.660182 2.525904 0.3055519E+00 -0.1566375E+01 0.5267180E+01 -0.6098067E+01 0.8815610E-02 0.1369317E+00 -0.6654573E+00 -0.5285255E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -0.643129 -1.035967 0.454008 0.1371509E-01 0.6128250E-01 0.3171720E-02 0.8836378E+00 -0.1512452E+01 0.1247006E-01 -0.9619502E-02 0.2850561E-02
31 1.666569 -0.470688 1.318790 0.1227935E-01 0.5156445E-01 0.2117430E-02 0.8734173E+00 -0.1445131E+01 0.1047063E-01 -0.8050145E-02 0.2420484E-02
32 1.956147 -0.839531 -0.250715 0.2843928E-01 0.1157378E+00 0.1511855E-01 0.1577619E+01 -0.2164418E+01 0.2689756E-01 -0.2486066E-01 0.2036891E-02
36 -0.792617 1.275780 0.308945 0.1183826E-01 0.4789159E-01 0.2189422E-02 0.8847764E+00 -0.1726400E+01 0.9747487E-02 -0.7522078E-02 0.2225410E-02
44 -2.305481 0.662568 0.369387 0.2313592E-01 0.9023591E-01 0.9449506E-02 0.1434537E+01 -0.2277892E+01 0.2043293E-01 -0.1830689E-01 0.2126045E-02
48 1.355290 0.826045 -0.212635 0.1614899E-01 0.6022765E-01 0.3447425E-02 0.1180482E+01 -0.1717387E+01 0.1300034E-01 -0.1094378E-01 0.2056568E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 42 1 10 1.734101 1.734148 21
2 62 2 5 1.730710 1.730736 21
3 38 2 13 1.939151 1.939654 24
4 45 2 14 1.729343 1.729399 22
5 46 2 18 2.162061 2.163369 25
6 37 2 21 2.018781 2.019855 24
7 41 3 4 1.999312 2.000351 23
8 49 3 12 1.884131 1.884609 23
9 56 4 7 1.723655 1.723740 21
10 40 4 16 1.981789 1.982388 23
11 57 4 22 1.736178 1.736241 21
12 39 4 25 2.175150 2.176874 25
13 29 6 8 2.335122 2.336995 27
14 28 6 10 2.638540 2.639939 29
15 55 6 15 1.533507 1.533697 21
16 50 8 13 1.914161 1.914724 23
17 35 8 17 1.951306 1.952096 23
18 61 8 19 1.728986 1.729066 21
19 53 8 20 1.736126 1.736137 21
20 27 9 10 1.735006 1.735050 21
21 51 10 16 1.878608 1.879017 23
22 43 10 17 1.914699 1.915316 23
23 58 11 12 1.762705 1.762797 21
24 47 11 26 1.730584 1.741716 23
25 33 12 18 2.534531 2.535325 29
26 34 12 21 1.887576 1.888008 27
27 52 12 24 1.732266 1.732288 21
28 59 15 18 1.593635 1.594037 19
29 54 15 23 1.596979 1.597488 21
30 60 15 25 1.551361 1.551460 19
31 63 23 26 1.009770 1.010001 20

Timing

Factor
Cpu 10884.99
System 508.79
Elapsed 11741.68


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