GENERAL INFO

Title: /SiMo Si00Mo03O11-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114651
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo3O11
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 0.35
System 0.02
Elapsed 0.40

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 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -81.9677 eV
Kinetic Energy 120.5303 eV
Coulomb (Steric+OrbInt) Energy -60.5877 eV
XC Energy -99.6990 eV
Solvation -7.0006 eV
Total Bonding Energy -128.7247 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000024348
Orthogonalized Fragments: 0.00012910822390
SCF: 0.00006001607352

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
-46.18486721 -28.37726666 -85.66901074 101.37795926

Quadrupole moment

XX YY ZZ XY XZ YZ
148.56376163 -152.28578272 -484.89969332 308.65623108 -275.92020176 -457.21999271

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.484657 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.342 33.883 63.831 142.056
Internal Energy (kcal.mol-1): 0.889 0.889 43.710 45.488
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 54.805 60.767
G (kJ.mol-1 // kcal.mol-1) -12404.5 // -2964.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 3.721748 3.580049 7.229013
Mo 7.086790 3.887727 9.615260
Mo 4.808342 1.606921 9.632529
O 2.916536 3.027216 5.777928
O 8.767235 3.508621 9.321003
O 6.532042 2.187937 10.395107
O 3.813076 1.558252 11.069791
O 6.996764 4.972514 10.977467
O 2.688528 4.790987 7.944313
O 5.295776 3.404572 8.725408
O 6.992104 5.216557 8.080038
O 3.456868 1.925242 8.247501
O 5.147797 4.505370 6.317076
O 5.266912 -0.022591 9.181512
H 5.883492 4.781332 6.960443
H 7.890318 5.361755 7.722129

Total CPs

Type CP Number
3,-3 16
3,+1 3
3,-1 18

CP type: (3,-3) Atom

CP # x y z rho
1 3.721748 3.580049 7.229013 0.1240651E+06
2 7.086790 3.887727 9.615260 0.1240650E+06
3 4.808342 1.606921 9.632529 0.1240649E+06
4 2.916536 3.027216 5.777928 0.3193896E+03
5 8.767235 3.508621 9.321003 0.3194026E+03
6 6.532042 2.187937 10.395107 0.3190682E+03
7 3.813076 1.558252 11.069791 0.3193785E+03
8 6.996764 4.972514 10.977467 0.3193950E+03
9 2.688528 4.790987 7.944313 0.3193808E+03
10 5.295776 3.404572 8.725408 0.3188964E+03
11 6.992104 5.216557 8.080038 0.3187304E+03
12 3.456868 1.925242 8.247501 0.3190522E+03
13 5.147797 4.505370 6.317076 0.3187994E+03
14 5.266912 -0.022591 9.181512 0.3193760E+03
15 5.883492 4.781332 6.960443 0.4235969E+00
16 7.890318 5.361755 7.722129 0.4727343E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
17 4.337026 2.785979 8.348737 0.3990881E-01 0.1657582E+00 0.3565108E-01 0.1937549E+01 -0.3108266E+01 0.4100823E-01 -0.4057691E-01 0.4313203E-03
25 5.843452 4.305065 7.796449 0.1470939E-01 0.6821879E-01 0.4182708E-02 0.8920046E+00 -0.1599507E+01 0.1390528E-01 -0.1075586E-01 0.3149421E-02
28 5.888452 2.776607 9.553757 0.4277640E-01 0.1751525E+00 0.4287432E-01 0.2058435E+01 -0.4655964E+01 0.4421459E-01 -0.4464105E-01 -0.4264584E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 3.599792 2.712381 7.772965 0.1307905E+00 0.4805330E+00 0.8320728E+00 0.4832628E+01 0.7318853E-01 0.1768487E+00 -0.2335642E+00 -0.5671547E-01
19 5.713745 1.926776 10.022784 0.1273646E+00 0.4654070E+00 0.7841779E+00 0.4773768E+01 0.8016840E-01 0.1701405E+00 -0.2239293E+00 -0.5378879E-01
20 7.038303 4.468708 10.344377 0.2246106E+00 0.7905547E+00 0.2611567E+01 0.7234329E+01 0.1998876E-01 0.3700563E+00 -0.5424740E+00 -0.1724177E+00
21 7.052022 4.572589 8.804903 0.1112984E+00 0.4005472E+00 0.5810496E+00 0.4430378E+01 0.1198727E+00 0.1406985E+00 -0.1812602E+00 -0.4056172E-01
22 7.685732 5.326306 7.806009 0.3380314E+00 -0.1702756E+01 0.6372622E+01 -0.6638284E+01 0.7134589E-02 0.1871814E+00 -0.8000519E+00 -0.6128705E+00
23 4.549721 3.491849 7.999339 0.7557594E-01 0.3030891E+00 0.2634320E+00 0.3071488E+01 0.4016158E-01 0.8930377E-01 -0.1028353E+00 -0.1353151E-01
24 4.487883 4.066014 6.771185 0.1424964E+00 0.5077660E+00 0.9889696E+00 0.5275814E+01 0.1142152E+00 0.1962476E+00 -0.2655537E+00 -0.6930612E-01
26 5.718467 4.718954 6.819495 0.3009088E+00 -0.1485376E+01 0.5018831E+01 -0.6268568E+01 0.5617216E-02 0.1404032E+00 -0.6521504E+00 -0.5117472E+00
27 7.984534 3.683887 9.453735 0.2215583E+00 0.8189582E+00 0.2644223E+01 0.6825977E+01 0.3648133E-01 0.3694176E+00 -0.5340957E+00 -0.1646781E+00
29 4.106942 1.793202 8.899812 0.1309420E+00 0.4783906E+00 0.8348988E+00 0.4863646E+01 0.7308216E-01 0.1766785E+00 -0.2337594E+00 -0.5708088E-01
30 5.064559 2.544068 9.159932 0.1035069E+00 0.3629134E+00 0.4680130E+00 0.4332705E+01 0.1004360E+00 0.1260021E+00 -0.1612758E+00 -0.3527374E-01
31 6.779879 2.992711 10.014080 0.1345980E+00 0.4979583E+00 0.8940487E+00 0.4891980E+01 0.8504157E-01 0.1844931E+00 -0.2444967E+00 -0.6000356E-01
32 3.168048 4.228269 7.611106 0.2236414E+00 0.7851596E+00 0.2584798E+01 0.7231730E+01 0.4156911E-02 0.3674459E+00 -0.5386018E+00 -0.1711560E+00
33 6.153817 3.639192 9.138894 0.1033410E+00 0.3896893E+00 0.5004082E+00 0.4024225E+01 0.9032772E-01 0.1302898E+00 -0.1631572E+00 -0.3286745E-01
34 6.242951 4.915872 7.316826 0.5389598E-01 0.1331999E+00 0.1282610E+00 0.3978350E+01 0.4076992E-01 0.4427983E-01 -0.5525967E-01 -0.1097984E-01
35 4.275901 1.582120 10.401393 0.2213855E+00 0.7896650E+00 0.2553513E+01 0.7069993E+01 0.2487231E-01 0.3642328E+00 -0.5310493E+00 -0.1668165E+00
36 3.294773 3.281851 6.453595 0.2197514E+00 0.8354532E+00 0.2647655E+01 0.6600506E+01 0.3305033E-01 0.3690094E+00 -0.5291556E+00 -0.1601461E+00
37 5.055208 0.736650 9.388988 0.2195846E+00 0.7941016E+00 0.2536227E+01 0.6935430E+01 0.3168355E-01 0.3618268E+00 -0.5251282E+00 -0.1633014E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 36 1 4 1.749183 1.749228 21
2 32 1 9 1.745156 1.745204 21
3 23 1 10 2.178888 2.179576 25
4 18 1 12 1.961088 1.961665 23
5 24 1 13 1.929109 1.930105 23
6 27 2 5 1.747628 1.747699 21
7 31 2 6 1.950690 1.951240 23
8 20 2 8 1.743696 1.743722 21
9 33 2 10 2.057427 2.057776 24
10 21 2 11 2.032649 2.033261 25
11 19 3 6 1.972371 1.972914 23
12 35 3 7 1.748898 1.748917 21
13 30 3 10 2.071717 2.071758 25
14 29 3 12 1.961151 1.961853 23
15 37 3 14 1.751860 1.751892 21
16 34 11 15 1.634606 1.635578 21
17 22 11 16 0.977737 0.977853 16
18 26 13 15 1.015541 1.015637 16

Timing

Factor
Cpu 1002.10
System 107.26
Elapsed 1149.47


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