GENERAL INFO

Title: /PMoW P01Mo03W02O19-1H-iso-48
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115178
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo3O19PW2
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 0.02
Elapsed 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.01
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -171.6837 eV
Kinetic Energy 195.5919 eV
Coulomb (Steric+OrbInt) Energy -57.7924 eV
XC Energy -175.5259 eV
Solvation -5.8100 eV
Total Bonding Energy -215.2200 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000037129
Orthogonalized Fragments: 0.00029635210805
SCF: 0.00015679142829

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
3.41391451 -0.44966558 2.37534445 4.18321320

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.36402366 -2.00189685 7.01727559 -11.05085723 1.29714873 39.41488089

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.079824 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.574 37.658 106.483 190.715
Internal Energy (kcal.mol-1): 0.889 0.889 64.294 66.072
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 94.294 100.255
G (kJ.mol-1 // kcal.mol-1) -20724.6 // -4953.3

QTAIM

Geometry in the CP search

Atom x y z
O -2.907955 2.664072 1.422249
O 2.783774 1.412060 -0.318657
O 1.157595 -3.975205 -0.001622
O -1.460040 0.091176 1.198756
O 1.457075 3.952758 -0.577738
O -3.635873 3.031418 -1.205952
O 3.110325 -0.688784 1.775011
O -1.077943 -2.323549 -0.070271
O 0.434833 -2.798473 -2.432397
O -0.911101 2.284128 -0.786180
O -3.446052 0.290189 -0.405813
O 0.772938 -0.450573 0.009419
O -3.502487 -1.975937 1.583819
O -3.624068 -2.335978 -1.136042
O 2.618558 -1.797893 -0.960650
O 1.170213 1.913381 -2.443788
O 0.548036 -0.595580 2.591878
O 5.010492 -0.386487 -0.250070
O 0.606244 1.641613 1.283142
Mo 0.731122 -2.481577 -0.760395
Mo -2.672922 2.029955 -0.171446
Mo 3.307986 -0.366644 0.055650
W 1.058412 2.275290 -0.741009
W -2.765640 -1.455088 0.099582
P 0.068624 0.186580 1.288807
H 1.551954 -0.681452 2.527217

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 -2.907955 2.664072 1.422249 0.3194634E+03
2 2.783774 1.412060 -0.318657 0.3189386E+03
3 1.157595 -3.975205 -0.001622 0.3194956E+03
4 -1.460040 0.091176 1.198756 0.3188397E+03
5 1.457075 3.952758 -0.577738 0.3193723E+03
6 -3.635873 3.031418 -1.205952 0.3194558E+03
7 3.110325 -0.688784 1.775011 0.3193406E+03
8 -1.077943 -2.323549 -0.070271 0.3188373E+03
9 0.434833 -2.798473 -2.432397 0.3195012E+03
10 -0.911101 2.284128 -0.786180 0.3188558E+03
11 -3.446052 0.290189 -0.405813 0.3189408E+03
12 0.772938 -0.450573 0.009419 0.3188371E+03
13 -3.502487 -1.975937 1.583819 0.3193455E+03
14 -3.624068 -2.335978 -1.136042 0.3193223E+03
15 2.618558 -1.797893 -0.960650 0.3190644E+03
16 1.170213 1.913381 -2.443788 0.3193357E+03
17 0.548036 -0.595580 2.591878 0.3187275E+03
18 5.010492 -0.386487 -0.250070 0.3194679E+03
19 0.606244 1.641613 1.283142 0.3188965E+03
20 0.731122 -2.481577 -0.760395 0.1240647E+06
21 -2.672922 2.029955 -0.171446 0.1240649E+06
22 3.307986 -0.366644 0.055650 0.1240651E+06
23 1.058412 2.275290 -0.741009 0.4361415E+07
24 -2.765640 -1.455088 0.099582 0.4361415E+07
25 0.068624 0.186580 1.288807 0.2439624E+04
26 1.551954 -0.681452 2.527217 0.4239548E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -3.229928 -1.930676 -0.569131 0.2398862E+00 0.8984516E+00 0.3151162E+01 0.7103306E+01 0.2126202E-01 0.4156576E+00 -0.6067023E+00 -0.1910447E+00
28 -3.166533 -1.738607 0.903944 0.2448151E+00 0.8610833E+00 0.3143863E+01 0.7667110E+01 0.3862438E-02 0.4185981E+00 -0.6219253E+00 -0.2033272E+00
29 -3.110613 -0.518519 -0.158478 0.1418351E+00 0.5589920E+00 0.1072518E+01 0.4755326E+01 0.4124475E-01 0.2039232E+00 -0.2680985E+00 -0.6417522E-01
31 -2.040466 1.018218 0.505203 0.2444685E-01 0.9576701E-01 0.1779066E-01 0.1481729E+01 0.3267638E+00 0.2187370E-01 -0.1980564E-01 0.2068054E-02
33 0.013674 2.272702 -0.748472 0.1280921E+00 0.5362385E+00 0.9110724E+00 0.4182723E+01 0.2036602E-01 0.1828288E+00 -0.2315980E+00 -0.4876917E-01
34 0.960535 -3.281359 -0.352732 0.2332302E+00 0.8288256E+00 0.2862766E+01 0.7347246E+01 0.3203500E-01 0.3918703E+00 -0.5765343E+00 -0.1846639E+00
35 1.715170 -2.101095 -0.846401 0.1122972E+00 0.4278082E+00 0.6152398E+00 0.4210294E+01 0.4463439E-01 0.1463513E+00 -0.1857505E+00 -0.3939924E-01
37 2.054490 -0.671964 2.233914 0.4145838E-01 0.1182145E+00 0.7180752E-01 0.2894873E+01 0.3440879E-01 0.3396143E-01 -0.3836922E-01 -0.4407790E-02
38 3.013642 0.567444 -0.144146 0.1496932E+00 0.5976477E+00 0.1194342E+01 0.4865992E+01 0.4554623E-01 0.2207808E+00 -0.2921497E+00 -0.7136890E-01
40 -3.188923 2.566781 -0.723574 0.2306908E+00 0.8192623E+00 0.2776509E+01 0.7298620E+01 0.1380636E-01 0.3856889E+00 -0.5665622E+00 -0.1808733E+00
43 1.117780 2.076208 -1.662023 0.2399444E+00 0.8914638E+00 0.3138534E+01 0.7161881E+01 0.2867441E-01 0.4146005E+00 -0.6063351E+00 -0.1917346E+00
44 1.960341 1.798589 -0.507207 0.1292013E+00 0.5170051E+00 0.8867157E+00 0.4401121E+01 0.1070531E-01 0.1809760E+00 -0.2327006E+00 -0.5172467E-01
45 2.928396 -1.120696 -0.474259 0.1552653E+00 0.5864206E+00 0.1238478E+01 0.5270615E+01 0.5015599E-01 0.2265200E+00 -0.3064348E+00 -0.7991483E-01
46 2.003959 -0.407630 0.049257 0.3319710E-01 0.1341703E+00 0.3810142E-01 0.1761126E+01 0.1582112E+00 0.3220716E-01 -0.3087175E-01 0.1335407E-02
47 -1.736162 2.160743 -0.482301 0.1494532E+00 0.6315024E+00 0.1253977E+01 0.4592830E+01 0.1888068E-01 0.2260997E+00 -0.2943238E+00 -0.6822411E-01
48 0.812032 1.916374 0.307415 0.8289602E-01 0.3212971E+00 0.3109147E+00 0.3380097E+01 0.4925744E-02 0.9880015E-01 -0.1172760E+00 -0.1847588E-01
49 -1.859123 -1.903128 0.002544 0.1514285E+00 0.6296667E+00 0.1296457E+01 0.4708128E+01 0.1273322E-01 0.2284674E+00 -0.2995182E+00 -0.7105075E-01
50 0.735119 -1.433934 -0.338265 0.7586474E-01 0.3014861E+00 0.2635984E+00 0.3107510E+01 0.5101085E-01 0.8928398E-01 -0.1031964E+00 -0.1391245E-01
51 0.278073 -0.127741 1.807439 0.1904658E+00 0.5504143E+00 0.1706052E+01 0.7893785E+01 0.9676932E-01 0.2727712E+00 -0.4079388E+00 -0.1351676E+00
52 0.347420 -0.083491 0.777111 0.1873328E+00 0.5800418E+00 0.1684151E+01 0.7286355E+01 0.3014172E-01 0.2727732E+00 -0.4005360E+00 -0.1277628E+00
53 3.198100 -0.538533 0.973942 0.2146043E+00 0.7705784E+00 0.2396009E+01 0.6879029E+01 0.1723206E-01 0.3492977E+00 -0.5059508E+00 -0.1566531E+00
54 4.218749 -0.377479 -0.107132 0.2318665E+00 0.8314320E+00 0.2825975E+01 0.7252979E+01 0.9143633E-02 0.3898370E+00 -0.5718159E+00 -0.1819789E+00
55 -3.067187 1.104992 -0.281512 0.1409178E+00 0.5542583E+00 0.1038453E+01 0.4744358E+01 0.3347282E-01 0.2019431E+00 -0.2653215E+00 -0.6337848E-01
56 0.286094 0.776148 1.282071 0.2069293E+00 0.7426376E+00 0.2401212E+01 0.6717476E+01 0.4697147E-01 0.3316334E+00 -0.4776073E+00 -0.1459740E+00
57 0.572781 -2.651338 -1.657272 0.2341895E+00 0.8233091E+00 0.2864356E+01 0.7447251E+01 0.2687972E-01 0.3926927E+00 -0.5795582E+00 -0.1868654E+00
58 -0.221603 -2.381253 -0.398494 0.1287351E+00 0.5484770E+00 0.9202692E+00 0.4123663E+01 0.2381115E-01 0.1856518E+00 -0.2341843E+00 -0.4853252E-01
59 1.330840 -0.659857 2.537823 0.3053959E+00 -0.1570166E+01 0.5276673E+01 -0.6078171E+01 0.8596578E-02 0.1359614E+00 -0.6644642E+00 -0.5285028E+00
60 -0.551871 0.140306 1.248106 0.2126170E+00 0.8249712E+00 0.2765808E+01 0.6326611E+01 0.1045742E-01 0.3549649E+00 -0.5036869E+00 -0.1487221E+00
61 -2.055498 -0.662660 0.659520 0.5735304E-01 0.2345877E+00 0.1441374E+00 0.2505544E+01 0.1862064E-01 0.6358835E-01 -0.6852978E-01 -0.4941430E-02
62 1.275098 3.185422 -0.654603 0.2477468E+00 0.8795281E+00 0.3248322E+01 0.7656734E+01 0.1446970E-01 0.4271844E+00 -0.6344868E+00 -0.2073024E+00
63 -2.799405 2.370258 0.682524 0.2318751E+00 0.8152573E+00 0.2809269E+01 0.7397338E+01 0.1603742E-02 0.3871568E+00 -0.5704992E+00 -0.1833425E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -2.280841 0.711760 0.375994 0.2273942E-01 0.8883935E-01 0.9040910E-02 0.1415707E+01 -0.2224683E+01 0.2004700E-01 -0.1788415E-01 0.2162841E-02
32 -0.810131 1.242518 0.297716 0.1195097E-01 0.4833387E-01 0.2277901E-02 0.8906360E+00 -0.1778757E+01 0.9849306E-02 -0.7615146E-02 0.2234161E-02
36 1.954539 -0.838961 -0.239732 0.2837757E-01 0.1155261E+00 0.1510222E-01 0.1574799E+01 -0.2173882E+01 0.2683478E-01 -0.2478804E-01 0.2046741E-02
39 1.663499 -0.467889 1.324877 0.1220118E-01 0.5104741E-01 0.2087409E-02 0.8729229E+00 -0.1451883E+01 0.1036459E-01 -0.7967323E-02 0.2397265E-02
41 1.405434 0.778981 -0.225931 0.1778504E-01 0.6367270E-01 0.4357877E-02 0.1311449E+01 -0.2115260E+01 0.1409143E-01 -0.1226468E-01 0.1826747E-02
42 -0.635898 -1.032593 0.430099 0.1390125E-01 0.6262865E-01 0.3240367E-02 0.8842941E+00 -0.1483761E+01 0.1274570E-01 -0.9834234E-02 0.2911465E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 63 1 10 1.731245 1.731293 21
2 34 2 5 1.728739 1.728764 21
3 58 2 13 1.942668 1.943132 23
4 57 2 14 1.727369 1.727414 21
5 50 2 18 2.172404 2.173721 25
6 35 2 21 2.017409 2.018226 23
7 44 3 4 1.974948 1.975777 23
8 38 3 12 1.891743 1.892222 24
9 62 4 7 1.731903 1.731994 21
10 33 4 16 1.970051 1.970528 25
11 43 4 22 1.744401 1.744429 21
12 48 4 25 2.168684 2.170064 25
13 61 6 8 2.302978 2.304617 27
14 31 6 10 2.665971 2.667567 29
15 60 6 15 1.534284 1.534481 19
16 49 8 13 1.905622 1.906091 25
17 29 8 17 1.940200 1.940882 23
18 28 8 19 1.737005 1.737091 21
19 27 8 20 1.743454 1.743462 21
20 40 9 10 1.732168 1.732216 21
21 47 10 16 1.883220 1.883600 23
22 55 10 17 1.918187 1.918816 23
23 53 11 12 1.760411 1.760503 21
24 37 11 26 1.730430 1.742020 23
25 46 12 18 2.536859 2.537671 29
26 45 12 21 1.885908 1.886354 26
27 54 12 24 1.729851 1.729879 23
28 52 15 18 1.593379 1.593771 19
29 51 15 23 1.593614 1.594125 20
30 56 15 25 1.551190 1.551292 19
31 59 23 26 1.009657 1.009898 20

Timing

Factor
Cpu 11490.10
System 447.00
Elapsed 12329.18


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