GENERAL INFO

Title: /VMo V01Mo05O19-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116159
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo5O19V
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 0.31
System 0.03
Elapsed 0.37

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 0.63
System 0.02
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -149.3411 eV
Kinetic Energy 205.1980 eV
Coulomb (Steric+OrbInt) Energy -105.5223 eV
XC Energy -160.2249 eV
Solvation -5.7558 eV
Total Bonding Energy -215.6460 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000044346
Orthogonalized Fragments: 0.00020359607780
SCF: 0.00009810828331

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
1.94871456 -0.15486796 2.72331123 3.35229721

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.24207576 6.46384622 8.17779871 -3.37371082 -2.45408592 34.61578658

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.935963 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.081 37.338 107.872 191.291
Internal Energy (kcal.mol-1): 0.889 0.889 61.199 62.977
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 94.641 100.603
G (kJ.mol-1 // kcal.mol-1) -20779.3 // -4966.4

QTAIM

Geometry in the CP search

Atom x y z
O -3.093928 2.543238 1.531582
O 2.739855 1.285484 -0.493331
O 0.919414 -4.047181 -0.333969
O -1.448135 0.103774 1.408165
O 1.504027 3.788307 -1.139883
O -3.744977 3.107351 -1.090734
O 3.350559 -0.536669 1.791501
O -1.125141 -2.114218 -0.511624
O 0.647023 -2.474114 -2.635762
O -1.008432 2.506943 -0.586100
O -3.324019 0.306326 -0.567299
O 0.919919 -0.747813 0.343567
O -3.438163 -2.055632 1.361846
O -3.832046 -2.377192 -1.342281
O 2.721307 -1.923730 -0.870186
O 0.709092 1.355934 -2.302440
O 0.679495 -0.352954 3.263915
O 5.070450 -0.366630 -0.392583
O 0.750548 1.790206 1.216785
Mo 0.786721 -2.421683 -0.910197
Mo 0.975974 2.179657 -0.794366
Mo -2.866989 -1.521141 -0.184123
Mo -2.749966 2.081662 -0.105725
Mo 3.391869 -0.394763 0.047463
V 0.185980 0.190859 1.616255
H 1.663726 -0.446830 3.253008

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 -3.093928 2.543238 1.531582 0.3194481E+03
2 2.739855 1.285484 -0.493331 0.3189829E+03
3 0.919414 -4.047181 -0.333969 0.3194899E+03
4 -1.448135 0.103774 1.408165 0.3193890E+03
5 1.504027 3.788307 -1.139883 0.3194954E+03
6 -3.744977 3.107351 -1.090734 0.3194443E+03
7 3.350559 -0.536669 1.791501 0.3193970E+03
8 -1.125141 -2.114218 -0.511624 0.3188902E+03
9 0.647023 -2.474114 -2.635762 0.3194863E+03
10 -1.008432 2.506943 -0.586100 0.3189404E+03
11 -3.324019 0.306326 -0.567299 0.3189532E+03
12 0.919919 -0.747813 0.343567 0.3190179E+03
13 -3.438163 -2.055632 1.361846 0.3194613E+03
14 -3.832046 -2.377192 -1.342281 0.3194544E+03
15 2.721307 -1.923730 -0.870186 0.3190515E+03
16 0.709092 1.355934 -2.302440 0.3194798E+03
17 0.679495 -0.352954 3.263915 0.3188467E+03
18 5.070450 -0.366630 -0.392583 0.3194439E+03
19 0.750548 1.790206 1.216785 0.3191436E+03
20 0.786721 -2.421683 -0.910197 0.1240647E+06
21 0.975974 2.179657 -0.794366 0.1240646E+06
22 -2.866989 -1.521141 -0.184123 0.1240649E+06
23 -2.749966 2.081662 -0.105725 0.1240649E+06
24 3.391869 -0.394763 0.047463 0.1240650E+06
25 0.185980 0.190859 1.616255 0.1070720E+05
26 1.663726 -0.446830 3.253008 0.4517645E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -1.822913 2.296267 -0.354117 0.1608693E+00 0.6705157E+00 0.1445571E+01 0.4890195E+01 0.2316313E-01 0.2483756E+00 -0.3291224E+00 -0.8074672E-01
28 -0.658527 0.144810 1.504578 0.2282960E+00 0.9174036E+00 0.3553593E+01 0.6405451E+01 0.8074337E-02 0.3977499E+00 -0.5661490E+00 -0.1683990E+00
32 2.117738 -0.574340 0.200824 0.3456734E-01 0.1391457E+00 0.4181089E-01 0.1816574E+01 0.1578842E+00 0.3372298E-01 -0.3265952E-01 0.1063454E-02
33 2.225132 -0.462448 2.595917 0.1331024E-01 0.4855205E-01 0.5945613E-02 0.1061000E+01 0.1573389E+00 0.1023841E-01 -0.8338812E-02 0.1899600E-02
34 3.030950 0.487851 -0.236588 0.1532805E+00 0.6120929E+00 0.1256370E+01 0.4942431E+01 0.3901555E-01 0.2280666E+00 -0.3031100E+00 -0.7504337E-01
35 -0.217374 -2.253270 -0.696573 0.1171745E+00 0.5055519E+00 0.7660000E+00 0.3824453E+01 0.1501333E-01 0.1648195E+00 -0.2032510E+00 -0.3843149E-01
36 0.858155 -3.292670 -0.600451 0.2327153E+00 0.8222046E+00 0.2837140E+01 0.7379181E+01 0.3006369E-01 0.3898340E+00 -0.5741168E+00 -0.1842828E+00
37 0.712175 -2.447686 -1.835049 0.2313769E+00 0.8245795E+00 0.2818010E+01 0.7287532E+01 0.3276718E-01 0.3878112E+00 -0.5694775E+00 -0.1816663E+00
38 1.796977 -2.139799 -0.870712 0.1177623E+00 0.4476126E+00 0.6832259E+00 0.4355664E+01 0.5582763E-01 0.1558375E+00 -0.1997719E+00 -0.4393438E-01
40 -2.087292 1.038037 0.655046 0.1773498E-01 0.6534070E-01 0.7668697E-02 0.1271981E+01 0.4274952E+00 0.1435312E-01 -0.1237107E-01 0.1982054E-02
41 -0.065837 2.340361 -0.671284 0.1058942E+00 0.4435144E+00 0.5934729E+00 0.3682636E+01 0.1642199E-01 0.1419733E+00 -0.1730680E+00 -0.3109471E-01
42 0.831249 1.735245 -1.599990 0.2275003E+00 0.8209363E+00 0.2740022E+01 0.7116617E+01 0.3664880E-01 0.3802515E+00 -0.5552688E+00 -0.1750174E+00
43 -3.097886 -0.552056 -0.372881 0.1377883E+00 0.5572828E+00 0.1017306E+01 0.4545255E+01 0.1994450E-01 0.1984218E+00 -0.2575229E+00 -0.5910112E-01
45 -2.121012 -0.673266 0.622374 0.2284312E-01 0.8648260E-01 0.1528064E-01 0.1465357E+01 0.1070252E+00 0.1969409E-01 -0.1776754E-01 0.1926556E-02
47 0.841787 -1.546904 -0.252546 0.9103425E-01 0.3618518E+00 0.3985834E+00 0.3508249E+01 0.5964161E-01 0.1132031E+00 -0.1359432E+00 -0.2274011E-01
48 3.022663 -1.198683 -0.430129 0.1478281E+00 0.5612972E+00 0.1117011E+01 0.5073975E+01 0.5819065E-01 0.2122165E+00 -0.2841088E+00 -0.7189224E-01
49 -2.934704 2.329534 0.771388 0.2293529E+00 0.8063027E+00 0.2738087E+01 0.7344386E+01 0.1906708E-02 0.3811254E+00 -0.5606751E+00 -0.1795497E+00
50 0.472967 1.006326 1.402476 0.1767673E+00 0.7330622E+00 0.2089800E+01 0.5233700E+01 0.5483589E-01 0.2820365E+00 -0.3808075E+00 -0.9877096E-01
51 0.849557 1.960233 0.256792 0.1007504E+00 0.3919580E+00 0.4795827E+00 0.3835174E+01 0.3654667E-01 0.1279608E+00 -0.1579321E+00 -0.2997130E-01
52 3.368157 -0.470990 0.980561 0.2207522E+00 0.7836261E+00 0.2529557E+01 0.7090541E+01 0.6308328E-02 0.3621182E+00 -0.5283299E+00 -0.1662117E+00
53 -3.173719 -1.808150 0.643996 0.2311096E+00 0.8079050E+00 0.2773328E+01 0.7423625E+01 0.2314733E-02 0.3845502E+00 -0.5671241E+00 -0.1825739E+00
54 1.891078 1.693262 -0.620532 0.1137995E+00 0.4594903E+00 0.6679398E+00 0.4007780E+01 0.1112796E-01 0.1533124E+00 -0.1917522E+00 -0.3843981E-01
55 -3.384299 -1.980103 -0.802908 0.2297967E+00 0.8191105E+00 0.2763722E+01 0.7252879E+01 0.1277912E-01 0.3840563E+00 -0.5633350E+00 -0.1792787E+00
56 -3.043101 1.139155 -0.335776 0.1374612E+00 0.5614570E+00 0.1019308E+01 0.4493623E+01 0.1741303E-01 0.1987002E+00 -0.2570361E+00 -0.5833592E-01
57 -3.283274 2.631601 -0.631382 0.2287418E+00 0.8073818E+00 0.2713212E+01 0.7302026E+01 0.1155243E-01 0.3802104E+00 -0.5585754E+00 -0.1783650E+00
58 0.549642 -0.297246 0.965126 0.1717237E+00 0.7562313E+00 0.2095500E+01 0.4834398E+01 0.2807283E-01 0.2783687E+00 -0.3676795E+00 -0.8931086E-01
59 0.454436 -0.084986 2.443720 0.1526884E+00 0.6118958E+00 0.1487294E+01 0.4912232E+01 0.1224172E+00 0.2272232E+00 -0.3014725E+00 -0.7424927E-01
60 4.289541 -0.380113 -0.186656 0.2283137E+00 0.8250287E+00 0.2749118E+01 0.7123565E+01 0.1228045E-01 0.3823858E+00 -0.5585145E+00 -0.1761287E+00
61 1.440901 -0.424056 3.252547 0.3263975E+00 -0.1667269E+01 0.5852551E+01 -0.6395173E+01 0.9891521E-03 0.1663916E+00 -0.7496003E+00 -0.5832087E+00
62 -1.942541 -1.828941 -0.356685 0.1541104E+00 0.6582854E+00 0.1354234E+01 0.4637160E+01 0.2232174E-02 0.2369048E+00 -0.3092383E+00 -0.7233350E-01
63 1.258948 3.041784 -0.980273 0.2337601E+00 0.8161377E+00 0.2831342E+01 0.7489747E+01 0.2593926E-01 0.3907173E+00 -0.5774002E+00 -0.1866829E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
29 -0.835727 1.350103 0.516374 0.8750825E-02 0.3173145E-01 0.9034721E-03 0.8069963E+00 -0.1604619E+01 0.6355540E-02 -0.4778218E-02 0.1577322E-02
30 2.085685 -0.996025 -0.090288 0.2946238E-01 0.1180611E+00 0.1541440E-01 0.1640410E+01 -0.2048154E+01 0.2774639E-01 -0.2597749E-01 0.1768899E-02
31 1.752372 -0.404650 1.886458 0.8039074E-02 0.2889109E-01 0.6472358E-03 0.7694715E+00 -0.1415461E+01 0.5741468E-02 -0.4260164E-02 0.1481305E-02
39 1.412237 0.669841 0.111747 0.1262008E-01 0.4792963E-01 0.1647915E-02 0.9835110E+00 -0.1284739E+01 0.9952411E-02 -0.7922413E-02 0.2029998E-02
44 -0.725736 -0.955469 0.427197 0.9589249E-02 0.3931174E-01 0.1255177E-02 0.7586915E+00 -0.1468759E+01 0.7794685E-02 -0.5761435E-02 0.2033250E-02
46 -2.269681 0.710546 0.478829 0.1677870E-01 0.6068671E-01 0.4521087E-02 0.1248677E+01 -0.2659444E+01 0.1327187E-01 -0.1137207E-01 0.1899805E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 49 1 10 1.735551 1.735595 21
2 36 2 5 1.729708 1.729743 21
3 35 2 13 1.977022 1.977230 23
4 37 2 14 1.732005 1.732039 21
5 47 2 18 2.095592 2.095888 25
6 38 2 21 1.998044 1.999152 23
7 54 3 4 2.000361 2.001263 23
8 34 3 12 1.881705 1.882153 23
9 63 4 7 1.727999 1.728067 23
10 41 4 16 2.021968 2.022412 27
11 42 4 22 1.738975 1.739031 21
12 51 4 25 2.060877 2.061431 25
13 45 6 8 2.681208 2.681771 30
14 40 6 10 2.810457 2.811599 31
15 28 6 15 1.649611 1.649666 21
16 62 8 13 1.868965 1.869103 23
17 43 8 17 1.922326 1.922804 23
18 53 8 19 1.732610 1.732667 21
19 55 8 20 1.733635 1.733680 21
20 57 9 10 1.735606 1.735656 21
21 27 10 16 1.855954 1.856263 23
22 56 10 17 1.922083 1.922558 23
23 52 11 12 1.750289 1.750341 21
24 33 11 26 2.233714 2.286759 29
25 32 12 18 2.514529 2.514745 29
26 48 12 21 1.905117 1.905544 23
27 60 12 24 1.735531 1.735566 21
28 58 15 18 1.743419 1.743782 21
29 59 15 23 1.803905 1.804491 21
30 50 15 25 1.742476 1.742682 21
31 61 23 26 0.988758 0.988898 19

Timing

Factor
Cpu 5095.03
System 674.27
Elapsed 5977.57


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