GENERAL INFO

Title: /PMoW P01Mo00W05O19-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115077
Program: ADF 2019
Author: Buils, Jordi
Formula: HO19PW5
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 0.36
System 0.00
Elapsed 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -189.4476 eV
Kinetic Energy 193.8111 eV
Coulomb (Steric+OrbInt) Energy -27.7850 eV
XC Energy -190.2632 eV
Solvation -5.8707 eV
Total Bonding Energy -219.5554 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000030328
Orthogonalized Fragments: 0.00032187335053
SCF: 0.00023371081782

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
3.29749059 -0.44939558 2.38986144 4.09717443

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.37846136 3.31574872 6.89743467 -11.89721554 0.21499853 41.27567690

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.082522 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.260 38.319 111.046 196.626
Internal Energy (kcal.mol-1): 0.889 0.889 65.057 66.834
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 95.988 101.950
G (kJ.mol-1 // kcal.mol-1) -21147 // -5054.3

QTAIM

Geometry in the CP search

Atom x y z
O -2.925352 2.679025 1.381856
O 2.807832 1.389222 -0.332816
O 1.056151 -4.005645 -0.172267
O -1.450427 0.169879 1.147373
O 1.499311 3.956235 -0.613958
O -3.576763 2.905862 -1.276375
O 3.062085 -0.658473 1.827605
O -1.094429 -2.260435 -0.181528
O 0.458992 -2.628624 -2.529065
O -0.874389 2.284697 -0.771698
O -3.483031 0.245929 -0.355033
O 0.792108 -0.450263 0.027344
O -3.369647 -1.966486 1.705182
O -3.767667 -2.437963 -0.966904
O 2.619619 -1.825017 -0.897015
O 1.194030 1.903256 -2.456936
O 0.503804 -0.566723 2.598902
O 5.011766 -0.430890 -0.161191
O 0.656330 1.660978 1.280694
W 0.720277 -2.433366 -0.826479
W 1.088351 2.282161 -0.759669
W -2.804233 -1.495067 0.132888
W -2.627494 1.956248 -0.170638
W 3.297033 -0.373246 0.101404
P 0.078023 0.225789 1.290373
H 1.511820 -0.667683 2.551450

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 -2.925352 2.679025 1.381856 0.3193380E+03
2 2.807832 1.389222 -0.332816 0.3188675E+03
3 1.056151 -4.005645 -0.172267 0.3193645E+03
4 -1.450427 0.169879 1.147373 0.3188409E+03
5 1.499311 3.956235 -0.613958 0.3193798E+03
6 -3.576763 2.905862 -1.276375 0.3193280E+03
7 3.062085 -0.658473 1.827605 0.3192255E+03
8 -1.094429 -2.260435 -0.181528 0.3187456E+03
9 0.458992 -2.628624 -2.529065 0.3193743E+03
10 -0.874389 2.284697 -0.771698 0.3187706E+03
11 -3.483031 0.245929 -0.355033 0.3188821E+03
12 0.792108 -0.450263 0.027344 0.3187909E+03
13 -3.369647 -1.966486 1.705182 0.3193491E+03
14 -3.767667 -2.437963 -0.966904 0.3193312E+03
15 2.619619 -1.825017 -0.897015 0.3189302E+03
16 1.194030 1.903256 -2.456936 0.3193432E+03
17 0.503804 -0.566723 2.598902 0.3187341E+03
18 5.011766 -0.430890 -0.161191 0.3193428E+03
19 0.656330 1.660978 1.280694 0.3189027E+03
20 0.720277 -2.433366 -0.826479 0.4361415E+07
21 1.088351 2.282161 -0.759669 0.4361415E+07
22 -2.804233 -1.495067 0.132888 0.4361416E+07
23 -2.627494 1.956248 -0.170638 0.4361416E+07
24 3.297033 -0.373246 0.101404 0.4361416E+07
25 0.078023 0.225789 1.290373 0.2439622E+04
26 1.511820 -0.667683 2.551450 0.4188058E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -3.148535 -0.560618 -0.116552 0.1450859E+00 0.5724527E+00 0.1127597E+01 0.4822241E+01 0.4051056E-01 0.2104298E+00 -0.2777465E+00 -0.6731665E-01
28 -3.068691 1.038532 -0.256980 0.1486857E+00 0.5886421E+00 0.1188987E+01 0.4885144E+01 0.3566356E-01 0.2179237E+00 -0.2886870E+00 -0.7076322E-01
29 -1.887907 -1.890525 -0.038771 0.1525006E+00 0.6478670E+00 0.1344311E+01 0.4629988E+01 0.1246702E-01 0.2329618E+00 -0.3039569E+00 -0.7099510E-01
31 0.359987 -0.059271 0.785261 0.1837649E+00 0.5554105E+00 0.1578251E+01 0.7369479E+01 0.2728928E-01 0.2631137E+00 -0.3873747E+00 -0.1242611E+00
32 0.265302 -0.093677 1.812053 0.1929661E+00 0.5688225E+00 0.1788539E+01 0.7806175E+01 0.9901071E-01 0.2798174E+00 -0.4174292E+00 -0.1376118E+00
33 1.144611 2.073929 -1.677863 0.2412638E+00 0.8960589E+00 0.3172742E+01 0.7190572E+01 0.3074343E-01 0.4178088E+00 -0.6116029E+00 -0.1937941E+00
34 1.985779 1.790433 -0.522633 0.1258720E+00 0.5072716E+00 0.8431173E+00 0.4294587E+01 0.1361658E-01 0.1753170E+00 -0.2238161E+00 -0.4849911E-01
35 2.920505 -1.144015 -0.425372 0.1635544E+00 0.6323329E+00 0.1428564E+01 0.5330537E+01 0.5116108E-01 0.2458335E+00 -0.3335839E+00 -0.8775033E-01
36 3.166193 -0.527103 1.033965 0.2265684E+00 0.8253803E+00 0.2728765E+01 0.7030041E+01 0.2142213E-01 0.3793324E+00 -0.5523197E+00 -0.1729873E+00
37 3.019740 0.562836 -0.131355 0.1639990E+00 0.6602189E+00 0.1483776E+01 0.5128542E+01 0.4517547E-01 0.2511182E+00 -0.3371816E+00 -0.8606345E-01
39 -2.070649 -0.644148 0.647901 0.4858642E-01 0.1955988E+00 0.9596957E-01 0.2279144E+01 0.1595927E-01 0.5117471E-01 -0.5344972E-01 -0.2275007E-02
40 -3.112155 -1.751662 0.985282 0.2454602E+00 0.8650926E+00 0.3167742E+01 0.7665121E+01 0.3715742E-02 0.4204754E+00 -0.6246776E+00 -0.2042023E+00
42 0.851867 1.929509 0.296814 0.8151206E-01 0.3149519E+00 0.2979970E+00 0.3352783E+01 0.7414170E-02 0.9649054E-01 -0.1142431E+00 -0.1775256E-01
43 -3.142049 2.470979 -0.768001 0.2425744E+00 0.8848445E+00 0.3157694E+01 0.7347753E+01 0.1889017E-01 0.4183749E+00 -0.6155386E+00 -0.1971637E+00
44 -2.789746 2.348926 0.670933 0.2440390E+00 0.8690267E+00 0.3159562E+01 0.7556933E+01 0.3722194E-02 0.4184701E+00 -0.6196836E+00 -0.2012134E+00
45 -1.991909 1.036773 0.493647 0.3593145E-01 0.1373909E+00 0.4348551E-01 0.1962365E+01 0.7620088E-01 0.3413227E-01 -0.3391683E-01 0.2154456E-03
46 -0.542272 0.197631 1.228139 0.2120321E+00 0.8143823E+00 0.2726065E+01 0.6379512E+01 0.2545872E-01 0.3522038E+00 -0.5008120E+00 -0.1486082E+00
47 0.902912 -3.285738 -0.471115 0.2455161E+00 0.8850966E+00 0.3227412E+01 0.7494724E+01 0.3100338E-01 0.4239142E+00 -0.6265543E+00 -0.2026401E+00
48 1.311725 3.190724 -0.682804 0.2490786E+00 0.8818401E+00 0.3277986E+01 0.7705204E+01 0.1492010E-01 0.4300883E+00 -0.6397165E+00 -0.2096282E+00
49 0.047336 2.275117 -0.749933 0.1301367E+00 0.5487434E+00 0.9509517E+00 0.4196722E+01 0.2050792E-01 0.1874124E+00 -0.2376389E+00 -0.5022654E-01
51 2.003434 -0.408428 0.080822 0.3735870E-01 0.1450788E+00 0.4671749E-01 0.1983028E+01 0.1227111E+00 0.3616710E-01 -0.3606450E-01 0.1025951E-03
52 4.225443 -0.404644 -0.039595 0.2449617E+00 0.8910647E+00 0.3215231E+01 0.7416533E+01 0.1149068E-01 0.4238695E+00 -0.6249729E+00 -0.2011034E+00
54 -3.326060 -2.004983 -0.461903 0.2422404E+00 0.8983354E+00 0.3190470E+01 0.7220807E+01 0.2097539E-01 0.4200020E+00 -0.6154202E+00 -0.1954182E+00
55 0.739530 -1.404076 -0.359237 0.8164798E-01 0.3317070E+00 0.3177642E+00 0.3192280E+01 0.6044659E-01 0.9940539E-01 -0.1158840E+00 -0.1647865E-01
56 -0.243148 -2.327808 -0.482614 0.1391987E+00 0.6001072E+00 0.1122535E+01 0.4293152E+01 0.1961849E-01 0.2073658E+00 -0.2647049E+00 -0.5733904E-01
57 1.718305 -2.091154 -0.845914 0.1246480E+00 0.4852080E+00 0.7974389E+00 0.4417338E+01 0.4452441E-01 0.1701733E+00 -0.2190446E+00 -0.4887132E-01
59 0.312228 0.807570 1.281299 0.2086744E+00 0.7606612E+00 0.2477225E+01 0.6650750E+01 0.4717188E-01 0.3375672E+00 -0.4849691E+00 -0.1474019E+00
60 2.008479 -0.651561 2.270151 0.4370295E-01 0.1207853E+00 0.7929223E-01 0.3093502E+01 0.3665997E-01 0.3569960E-01 -0.4120289E-01 -0.5503289E-02
61 0.578932 -2.540227 -1.750708 0.2469697E+00 0.8774982E+00 0.3230026E+01 0.7634365E+01 0.2479155E-01 0.4253806E+00 -0.6313867E+00 -0.2060061E+00
62 -1.686291 2.126390 -0.479257 0.1594926E+00 0.6766234E+00 0.1471073E+01 0.4777129E+01 0.2264622E-01 0.2474505E+00 -0.3257451E+00 -0.7829461E-01
63 1.290221 -0.642915 2.558115 0.3009447E+00 -0.1536307E+01 0.5105839E+01 -0.6061960E+01 0.7932478E-02 0.1319918E+00 -0.6480602E+00 -0.5160684E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -0.693088 1.288899 0.304655 0.1354641E-01 0.5629784E-01 0.2895172E-02 0.9422411E+00 -0.1634849E+01 0.1159323E-01 -0.9111998E-02 0.2481231E-02
38 -0.663771 -0.977908 0.385955 0.1313611E-01 0.5957273E-01 0.2911700E-02 0.8459476E+00 -0.1476785E+01 0.1202860E-01 -0.9164011E-02 0.2864585E-02
41 1.391186 0.798289 -0.223711 0.1762250E-01 0.6344347E-01 0.4088380E-02 0.1296201E+01 -0.1911846E+01 0.1400039E-01 -0.1213991E-01 0.1860478E-02
50 1.941636 -0.876508 -0.223545 0.3102479E-01 0.1229623E+00 0.1797796E-01 0.1716679E+01 -0.2385749E+01 0.2928901E-01 -0.2783743E-01 0.1451576E-02
53 1.630814 -0.438025 1.365077 0.1302186E-01 0.5497010E-01 0.2372442E-02 0.9035280E+00 -0.1428872E+01 0.1123114E-01 -0.8719761E-02 0.2511383E-02
58 -2.361259 0.507414 0.345020 0.2786628E-01 0.1109661E+00 0.1606591E-01 0.1590576E+01 -0.3248830E+01 0.2584852E-01 -0.2395551E-01 0.1893009E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 44 1 10 1.738207 1.738260 21
2 47 2 5 1.735761 1.735774 21
3 56 2 13 1.933656 1.933909 23
4 61 2 14 1.733550 1.733592 21
5 55 2 18 2.160294 2.161574 25
6 57 2 21 1.995637 1.996678 23
7 34 3 4 1.983975 1.984828 23
8 37 3 12 1.879935 1.880350 23
9 48 4 7 1.729926 1.730021 21
10 49 4 16 1.962778 1.963227 23
11 33 4 22 1.742255 1.742281 21
12 42 4 25 2.176142 2.177568 25
13 39 6 8 2.373608 2.375341 27
14 45 6 10 2.512719 2.514154 29
15 46 6 15 1.536142 1.536291 19
16 29 8 13 1.899494 1.899778 23
17 27 8 17 1.931295 1.931945 23
18 40 8 19 1.736098 1.736173 21
19 54 8 20 1.739770 1.739785 21
20 43 9 10 1.739406 1.739440 23
21 62 10 16 1.882161 1.882477 23
22 28 10 17 1.921233 1.921818 23
23 36 11 12 1.765312 1.765399 23
24 60 11 26 1.710953 1.722327 23
25 51 12 18 2.507202 2.507897 29
26 35 12 21 1.887689 1.888101 23
27 52 12 24 1.735681 1.735701 21
28 31 15 18 1.600690 1.601063 21
29 32 15 23 1.587959 1.588619 21
30 59 15 25 1.547352 1.547491 21
31 63 23 26 1.014169 1.014405 20

Timing

Factor
Cpu 11034.57
System 398.04
Elapsed 11822.02


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