GENERAL INFO
| Title: | /SiMo Si01Mo03O13-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114624 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo3O13Si |
| 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 |
MOLECULAR INFO
| Charge: | -3 |
| 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 | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.80 |
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 | -100.9256 | eV |
| Kinetic Energy | 133.1460 | eV |
| Coulomb (Steric+OrbInt) Energy | -40.6483 | eV |
| XC Energy | -125.1439 | eV |
| Solvation | -15.7564 | eV |
| Total Bonding Energy | -149.3282 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000034936 |
| Orthogonalized Fragments: | 0.00013360898716 |
| SCF: | 0.00007051753988 |
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 |
|---|---|---|---|
| 0.96475638 | 3.72610940 | -8.07452279 | 8.94497426 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.88973256 | 2.49935353 | 2.90014931 | 19.10740619 | 8.82728524 | -26.99713875 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.442763 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.693 | 34.331 | 77.048 | 156.072 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.815 | 46.593 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 65.861 | 71.823 | |
| G (kJ.mol-1 // kcal.mol-1) | -14405.2 // -3442.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.998421 | 0.171127 | -1.312132 |
| O | 1.135385 | 1.600007 | -1.402533 |
| O | 0.860693 | -1.844540 | -1.375683 |
| O | -1.703914 | -2.550652 | 0.167214 |
| O | 2.792125 | -0.270277 | -2.590822 |
| O | 3.050730 | -0.270052 | 0.167957 |
| O | -1.227482 | 2.560810 | -2.484326 |
| O | -1.166143 | 2.726752 | 0.288472 |
| O | -1.589528 | -2.244863 | -2.588825 |
| O | 0.031807 | -0.043296 | 0.106161 |
| O | 0.842987 | -1.223507 | 2.488452 |
| O | -1.628818 | 0.100856 | 2.282342 |
| O | 0.748532 | 1.455916 | 2.234927 |
| Mo | -0.781856 | 1.676166 | -1.042455 |
| Mo | -1.056015 | -1.538674 | -1.078106 |
| Mo | 1.876207 | -0.193420 | -1.100198 |
| Si | -0.073718 | -0.033343 | 1.969782 |
| H | 0.153961 | 2.169058 | 1.924304 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,-1 | 21 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.998421 | 0.171127 | -1.312132 | 0.3190830E+03 |
| 2 | 1.135385 | 1.600007 | -1.402533 | 0.3190764E+03 |
| 3 | 0.860693 | -1.844540 | -1.375683 | 0.3190785E+03 |
| 4 | -1.703914 | -2.550652 | 0.167214 | 0.3194644E+03 |
| 5 | 2.792125 | -0.270277 | -2.590822 | 0.3194052E+03 |
| 6 | 3.050730 | -0.270052 | 0.167957 | 0.3194628E+03 |
| 7 | -1.227482 | 2.560810 | -2.484326 | 0.3194113E+03 |
| 8 | -1.166143 | 2.726752 | 0.288472 | 0.3194334E+03 |
| 9 | -1.589528 | -2.244863 | -2.588825 | 0.3194068E+03 |
| 10 | 0.031807 | -0.043296 | 0.106161 | 0.3188682E+03 |
| 11 | 0.842987 | -1.223507 | 2.488452 | 0.3187991E+03 |
| 12 | -1.628818 | 0.100856 | 2.282342 | 0.3188063E+03 |
| 13 | 0.748532 | 1.455916 | 2.234927 | 0.3186339E+03 |
| 14 | -0.781856 | 1.676166 | -1.042455 | 0.1240647E+06 |
| 15 | -1.056015 | -1.538674 | -1.078106 | 0.1240647E+06 |
| 16 | 1.876207 | -0.193420 | -1.100198 | 0.1240647E+06 |
| 17 | -0.073718 | -0.033343 | 1.969782 | 0.1943581E+04 |
| 18 | 0.153961 | 2.169058 | 1.924304 | 0.4718597E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -1.404208 | -2.081844 | -0.411270 | 0.2321383E+00 | 0.8073148E+00 | 0.2786773E+01 | 0.7484250E+01 | 0.7837514E-02 | 0.3863086E+00 | -0.5707884E+00 | -0.1844798E+00 |
| 20 | -1.338555 | -1.912399 | -1.887401 | 0.2192421E+00 | 0.8389831E+00 | 0.2635672E+01 | 0.6547364E+01 | 0.3275911E-01 | 0.3687108E+00 | -0.5276759E+00 | -0.1589651E+00 |
| 21 | -0.492606 | -0.762393 | -0.463806 | 0.7658316E-01 | 0.2867797E+00 | 0.2491157E+00 | 0.3318590E+01 | 0.3129502E-01 | 0.8745097E-01 | -0.1032070E+00 | -0.1575603E-01 |
| 25 | 0.311847 | -0.529641 | 2.183392 | 0.1617481E+00 | 0.9738937E+00 | 0.2504775E+01 | 0.3397559E+01 | 0.2648154E-01 | 0.3001848E+00 | -0.3568962E+00 | -0.5671140E-01 |
| 26 | -0.033665 | -0.038736 | 1.211300 | 0.7921876E-01 | 0.2969149E+00 | 0.2811567E+00 | 0.3391261E+01 | 0.4357828E-01 | 0.9144065E-01 | -0.1086526E+00 | -0.1721193E-01 |
| 27 | -1.411514 | 0.873999 | -1.175157 | 0.1333409E+00 | 0.4811569E+00 | 0.8479758E+00 | 0.4984237E+01 | 0.7172563E-01 | 0.1801178E+00 | -0.2399464E+00 | -0.5982859E-01 |
| 28 | -1.538669 | -0.631447 | -1.191704 | 0.1292820E+00 | 0.4670993E+00 | 0.7926844E+00 | 0.4876414E+01 | 0.6922738E-01 | 0.1727569E+00 | -0.2287391E+00 | -0.5598212E-01 |
| 30 | 0.228179 | 1.620796 | -1.222411 | 0.1336786E+00 | 0.4828735E+00 | 0.8551540E+00 | 0.4987503E+01 | 0.6841021E-01 | 0.1808261E+00 | -0.2409338E+00 | -0.6010774E-01 |
| 31 | -0.316122 | 2.280055 | 1.248086 | 0.1561118E-01 | 0.5774608E-01 | 0.8521110E-02 | 0.1163635E+01 | 0.1311401E+00 | 0.1242415E-01 | -0.1041179E-01 | 0.2012366E-02 |
| 32 | 0.289279 | 2.003941 | 1.995893 | 0.3376642E+00 | -0.1677942E+01 | 0.6215034E+01 | -0.6724261E+01 | 0.9292483E-02 | 0.1904647E+00 | -0.8004149E+00 | -0.6099502E+00 |
| 33 | 0.919474 | -0.114299 | -0.474300 | 0.7415394E-01 | 0.2782167E+00 | 0.2324228E+00 | 0.3241806E+01 | 0.2927094E-01 | 0.8394963E-01 | -0.9834510E-01 | -0.1439547E-01 |
| 34 | 1.329150 | -1.055591 | -1.235635 | 0.1320099E+00 | 0.4764603E+00 | 0.8297015E+00 | 0.4949912E+01 | 0.7073455E-01 | 0.1776782E+00 | -0.2362414E+00 | -0.5856316E-01 |
| 35 | -1.018502 | 2.145414 | -1.814823 | 0.2199964E+00 | 0.8435142E+00 | 0.2657340E+01 | 0.6549581E+01 | 0.2857688E-01 | 0.3707801E+00 | -0.5306816E+00 | -0.1599015E+00 |
| 36 | -0.044235 | -1.684148 | -1.225372 | 0.1302011E+00 | 0.4685383E+00 | 0.8026436E+00 | 0.4919180E+01 | 0.7054664E-01 | 0.1741240E+00 | -0.2311135E+00 | -0.5698947E-01 |
| 37 | -0.723357 | 0.025282 | 2.096734 | 0.1607775E+00 | 0.9658459E+00 | 0.2457873E+01 | 0.3391675E+01 | 0.1788762E-01 | 0.2974675E+00 | -0.3534735E+00 | -0.5600600E-01 |
| 38 | -0.360612 | 0.784014 | -0.448349 | 0.7244984E-01 | 0.2688861E+00 | 0.2168157E+00 | 0.3226813E+01 | 0.2861101E-01 | 0.8096624E-01 | -0.9471095E-01 | -0.1374471E-01 |
| 39 | 2.361645 | -0.234103 | -1.898383 | 0.2189609E+00 | 0.8404970E+00 | 0.2632819E+01 | 0.6521605E+01 | 0.3098168E-01 | 0.3684741E+00 | -0.5268239E+00 | -0.1583498E+00 |
| 40 | 2.506820 | -0.234655 | -0.421102 | 0.2323556E+00 | 0.8078648E+00 | 0.2791871E+01 | 0.7490826E+01 | 0.1072443E-01 | 0.3867931E+00 | -0.5716200E+00 | -0.1848269E+00 |
| 41 | 1.472742 | 0.745362 | -1.248972 | 0.1298058E+00 | 0.4709584E+00 | 0.8040845E+00 | 0.4869160E+01 | 0.6761683E-01 | 0.1740419E+00 | -0.2303442E+00 | -0.5630230E-01 |
| 42 | 0.250854 | 0.584689 | 2.067269 | 0.1184521E+00 | 0.5467261E+00 | 0.9880631E+00 | 0.3600928E+01 | 0.6822169E-01 | 0.1731511E+00 | -0.2096206E+00 | -0.3646955E-01 |
| 43 | -0.987670 | 2.238955 | -0.329510 | 0.2275201E+00 | 0.7943947E+00 | 0.2672342E+01 | 0.7355459E+01 | 0.6318005E-02 | 0.3758632E+00 | -0.5531276E+00 | -0.1772645E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | -0.916582 | 0.081125 | -0.683623 | 0.3692059E-01 | 0.1445518E+00 | 0.2882413E-01 | 0.1951510E+01 | -0.4914615E+01 | 0.3584589E-01 | -0.3555384E-01 | 0.2920535E-03 |
| 23 | 0.436876 | -0.874751 | -0.709980 | 0.3724387E-01 | 0.1477429E+00 | 0.3012506E-01 | 0.1937304E+01 | -0.5172925E+01 | 0.3654978E-01 | -0.3616382E-01 | 0.3859562E-03 |
| 24 | -0.239452 | 1.483640 | 0.862927 | 0.8708312E-02 | 0.3405767E-01 | 0.7966823E-03 | 0.7457986E+00 | -0.1291834E+01 | 0.6734618E-02 | -0.4954819E-02 | 0.1779799E-02 |
| 29 | 0.548408 | 0.727986 | -0.714478 | 0.3646393E-01 | 0.1437635E+00 | 0.2857399E-01 | 0.1921927E+01 | -0.5050932E+01 | 0.3547322E-01 | -0.3500555E-01 | 0.4676695E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 27 | 1 | 3 | 1.953944 | 1.954445 | 23 |
| 2 | 28 | 1 | 4 | 1.966295 | 1.966848 | 23 |
| 3 | 30 | 2 | 3 | 1.952247 | 1.952791 | 23 |
| 4 | 41 | 2 | 6 | 1.963824 | 1.964366 | 23 |
| 5 | 35 | 3 | 10 | 1.749335 | 1.749382 | 21 |
| 6 | 43 | 3 | 11 | 1.738612 | 1.738675 | 21 |
| 7 | 38 | 3 | 13 | 2.222142 | 2.222865 | 25 |
| 8 | 36 | 4 | 5 | 1.963639 | 1.964207 | 23 |
| 9 | 19 | 4 | 7 | 1.730519 | 1.730590 | 21 |
| 10 | 20 | 4 | 12 | 1.750888 | 1.750947 | 21 |
| 11 | 21 | 4 | 13 | 2.195906 | 2.196752 | 25 |
| 12 | 34 | 5 | 6 | 1.957896 | 1.958396 | 23 |
| 13 | 39 | 6 | 8 | 1.751221 | 1.751267 | 21 |
| 14 | 40 | 6 | 9 | 1.730201 | 1.730267 | 21 |
| 15 | 33 | 6 | 13 | 2.208993 | 2.209778 | 25 |
| 16 | 31 | 11 | 18 | 2.174775 | 2.216856 | 28 |
| 17 | 26 | 13 | 14 | 1.866633 | 1.866650 | 23 |
| 18 | 25 | 14 | 15 | 1.589295 | 1.589336 | 21 |
| 19 | 37 | 14 | 16 | 1.591866 | 1.591908 | 20 |
| 20 | 42 | 14 | 17 | 1.721711 | 1.722270 | 21 |
| 21 | 32 | 17 | 18 | 0.979067 | 0.979142 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 2028.77 |
| System | 160.33 |
| Elapsed | 2275.72 |
Report data
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