GENERAL INFO

Title: /SiMo Si01Mo03O13-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114615
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo3O13Si
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: -1
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 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.03
Elapsed 0.67

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 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -109.5635 eV
Kinetic Energy 135.9777 eV
Coulomb (Steric+OrbInt) Energy -54.9646 eV
XC Energy -119.8530 eV
Solvation -2.3508 eV
Total Bonding Energy -150.7542 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000034991
Orthogonalized Fragments: 0.00016824785734
SCF: 0.00008271955800

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
-2.07402900 1.37638554 6.41860853 6.88437135

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.84710049 -3.47489207 -7.23484821 0.06298993 -1.30087169 8.78411057

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.031474 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.704 34.448 82.062 161.214
Internal Energy (kcal.mol-1): 0.889 0.889 59.364 61.141
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 70.302 76.264
G (kJ.mol-1 // kcal.mol-1) -14488.4 // -3462.8

QTAIM

Geometry in the CP search

Atom x y z
O -1.898161 0.090208 -1.385757
O 1.027158 1.554224 -1.587470
O 0.886682 -1.745104 -1.495883
O -1.481667 -2.466949 0.338225
O 2.992873 -0.213125 -2.580357
O 2.970086 -0.130996 0.158706
O -1.447181 2.698269 -2.374059
O -1.136706 2.568005 0.358038
O -1.672202 -2.537125 -2.396874
O 0.084161 -0.023322 0.238388
O 1.061553 -1.103429 2.503243
O -1.471731 -0.115529 2.443543
O 0.712030 1.538273 2.378777
Mo -0.836156 1.684422 -1.109150
Mo -1.004927 -1.616185 -1.087190
Mo 1.925911 -0.131989 -1.216660
Si 0.083187 0.081447 1.893051
H 0.255156 2.273595 1.915336
H 0.670007 -1.555653 3.274043
H -1.720075 0.545680 3.117008

Total CPs

Type CP Number
3,-3 20
3,-1 23
3,+1 4

CP type: (3,-3) Atom

CP # x y z rho
1 -1.898161 0.090208 -1.385757 0.3190728E+03
2 1.027158 1.554224 -1.587470 0.3190708E+03
3 0.886682 -1.745104 -1.495883 0.3190718E+03
4 -1.481667 -2.466949 0.338225 0.3194934E+03
5 2.992873 -0.213125 -2.580357 0.3194734E+03
6 2.970086 -0.130996 0.158706 0.3194940E+03
7 -1.447181 2.698269 -2.374059 0.3194772E+03
8 -1.136706 2.568005 0.358038 0.3194422E+03
9 -1.672202 -2.537125 -2.396874 0.3194686E+03
10 0.084161 -0.023322 0.238388 0.3186345E+03
11 1.061553 -1.103429 2.503243 0.3185356E+03
12 -1.471731 -0.115529 2.443543 0.3185535E+03
13 0.712030 1.538273 2.378777 0.3185801E+03
14 -0.836156 1.684422 -1.109150 0.1240647E+06
15 -1.004927 -1.616185 -1.087190 0.1240646E+06
16 1.925911 -0.131989 -1.216660 0.1240646E+06
17 0.083187 0.081447 1.893051 0.1943399E+04
18 0.255156 2.273595 1.915336 0.4583849E+00
19 0.670007 -1.555653 3.274043 0.4632594E+00
20 -1.720075 0.545680 3.117008 0.4632683E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
21 -1.461893 -0.709308 -1.233299 0.1325510E+00 0.5003718E+00 0.8704959E+00 0.4745612E+01 0.5039722E-01 0.1823357E+00 -0.2395785E+00 -0.5724278E-01
23 -0.555486 0.015943 2.132060 0.1377082E+00 0.6991100E+00 0.1551798E+01 0.3619658E+01 0.9457385E-01 0.2219574E+00 -0.2691374E+00 -0.4717996E-01
24 -0.362742 0.806659 -0.406777 0.5085622E-01 0.2000071E+00 0.1018441E+00 0.2405144E+01 0.9657620E-02 0.5337811E-01 -0.5675443E-01 -0.3376323E-02
26 0.473306 -0.411945 2.158184 0.1404269E+00 0.7198428E+00 0.1653050E+01 0.3631835E+01 0.8556077E-01 0.2289051E+00 -0.2778494E+00 -0.4894437E-01
27 0.084014 0.038087 1.208613 0.1352359E+00 0.7160716E+00 0.1544829E+01 0.3428810E+01 0.1025326E-01 0.2216483E+00 -0.2642787E+00 -0.4263042E-01
29 0.329812 0.691467 2.080726 0.1388061E+00 0.7042458E+00 0.1577539E+01 0.3641134E+01 0.8748700E-01 0.2242182E+00 -0.2723749E+00 -0.4815674E-01
30 1.365433 -0.975185 -1.351997 0.1358507E+00 0.5131533E+00 0.9193634E+00 0.4820983E+01 0.5111131E-01 0.1886049E+00 -0.2489214E+00 -0.6031653E-01
31 0.978421 -0.074112 -0.458150 0.5160938E-01 0.2061013E+00 0.1079443E+00 0.2391921E+01 0.8179909E-02 0.5489097E-01 -0.5825662E-01 -0.3365644E-02
32 1.439324 0.751065 -1.399117 0.1330828E+00 0.5056820E+00 0.8845799E+00 0.4727215E+01 0.4765496E-01 0.1838832E+00 -0.2413458E+00 -0.5746265E-01
33 -1.383815 0.834813 -1.243967 0.1372467E+00 0.5160881E+00 0.9361430E+00 0.4875947E+01 0.5231582E-01 0.1908654E+00 -0.2527088E+00 -0.6184341E-01
35 -0.005328 -1.668852 -1.291470 0.1356449E+00 0.5120610E+00 0.9164399E+00 0.4819076E+01 0.5027968E-01 0.1881627E+00 -0.2483102E+00 -0.6014747E-01
36 -0.445033 -0.795049 -0.395693 0.5283413E-01 0.2096611E+00 0.1131844E+00 0.2445042E+01 0.7700116E-02 0.5630311E-01 -0.6019094E-01 -0.3887831E-02
37 -1.660345 0.398389 2.964948 0.3367180E+00 -0.1762779E+01 0.6441353E+01 -0.6370779E+01 0.7533248E-02 0.1741317E+00 -0.7889581E+00 -0.6148265E+00
38 0.147762 1.601413 -1.349545 0.1394276E+00 0.5271436E+00 0.9768678E+00 0.4900786E+01 0.4820163E-01 0.1954997E+00 -0.2592134E+00 -0.6371377E-01
39 -0.263585 2.265760 1.304371 0.1772655E-01 0.6553887E-01 0.1139504E-01 0.1267130E+01 0.1333608E+00 0.1438341E-01 -0.1238210E-01 0.2001311E-02
40 2.496034 -0.175328 -1.945491 0.2292979E+00 0.8577506E+00 0.2849000E+01 0.6901108E+01 0.2205459E-01 0.3896013E+00 -0.5647650E+00 -0.1751637E+00
41 2.486471 -0.131629 -0.479293 0.2349838E+00 0.8112449E+00 0.2851640E+01 0.7600770E+01 0.6388567E-02 0.3921277E+00 -0.5814442E+00 -0.1893165E+00
42 -1.261020 -2.072917 -0.323077 0.2347227E+00 0.8111674E+00 0.2845094E+01 0.7587429E+01 0.5389550E-02 0.3916394E+00 -0.5804869E+00 -0.1888475E+00
43 -1.361474 -2.108017 -1.787308 0.2286332E+00 0.8571389E+00 0.2835446E+01 0.6872698E+01 0.2203735E-01 0.3883089E+00 -0.5623330E+00 -0.1740241E+00
44 -1.162982 2.226148 -1.785134 0.2299355E+00 0.8584597E+00 0.2860307E+01 0.6927394E+01 0.1885195E-01 0.3908636E+00 -0.5671123E+00 -0.1762487E+00
45 -0.996069 2.157198 -0.322638 0.2277749E+00 0.7929285E+00 0.2677533E+01 0.7382822E+01 0.3761840E-02 0.3760735E+00 -0.5539149E+00 -0.1778414E+00
46 0.754847 -1.451379 3.100239 0.3371044E+00 -0.1771740E+01 0.6468716E+01 -0.6350683E+01 0.7394350E-02 0.1735333E+00 -0.7900016E+00 -0.6164683E+00
47 0.356235 2.106052 2.018413 0.3323604E+00 -0.1725663E+01 0.6216385E+01 -0.6368042E+01 0.5961225E-02 0.1702685E+00 -0.7719528E+00 -0.6016843E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
22 -0.842981 0.050782 -0.624756 0.3031321E-01 0.1189802E+00 0.2012083E-01 0.1706836E+01 -0.8010479E+01 0.2829169E-01 -0.2683833E-01 0.1453365E-02
25 -0.283362 1.468727 1.013177 0.1048945E-01 0.4107236E-01 0.1364803E-02 0.8433053E+00 -0.1460340E+01 0.8288582E-02 -0.6309075E-02 0.1979507E-02
28 0.532291 0.705685 -0.712929 0.2942249E-01 0.1134594E+00 0.1806497E-01 0.1703092E+01 -0.6073334E+01 0.2696124E-01 -0.2555761E-01 0.1403624E-02
34 0.474324 -0.810565 -0.678752 0.3004164E-01 0.1174022E+00 0.1931356E-01 0.1704026E+01 -0.6480016E+01 0.2790272E-01 -0.2645489E-01 0.1447834E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 33 1 3 1.935429 1.936003 23
2 21 1 4 1.949048 1.949669 23
3 38 2 3 1.928129 1.928682 23
4 32 2 6 1.946425 1.947016 23
5 44 3 10 1.732407 1.732418 21
6 45 3 11 1.738877 1.738931 21
7 24 3 13 2.362040 2.362457 27
8 35 4 5 1.939545 1.940132 23
9 42 4 7 1.727104 1.727163 21
10 43 4 12 1.734550 1.734561 21
11 36 4 13 2.341042 2.341470 27
12 30 5 6 1.939099 1.939662 23
13 40 6 8 1.733396 1.733408 21
14 41 6 9 1.726828 1.726883 21
15 31 6 13 2.349684 2.350146 27
16 39 11 18 2.109296 2.160658 27
17 27 13 14 1.657977 1.657976 20
18 26 14 15 1.653319 1.654058 20
19 23 14 16 1.661207 1.661965 20
20 29 14 17 1.659432 1.660136 21
21 46 15 19 0.975678 0.975912 18
22 37 16 20 0.975924 0.976153 18
23 47 17 18 0.981943 0.982084 17

Timing

Factor
Cpu 2395.13
System 176.39
Elapsed 2663.19


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