GENERAL INFO
| Title: | /SiMo Si01Mo03O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114649 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo3O13Si |
| 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: | -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 | 0.03 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.62 |
| System | 0.01 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.72 |
| System | 0.05 |
| Elapsed | 0.80 |
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 | -105.4050 | eV |
| Kinetic Energy | 135.4589 | eV |
| Coulomb (Steric+OrbInt) Energy | -50.5234 | eV |
| XC Energy | -122.6604 | eV |
| Solvation | -7.2092 | eV |
| Total Bonding Energy | -150.3392 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000034967 |
| Orthogonalized Fragments: | 0.00014156139152 |
| SCF: | 0.00007520065228 |
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 |
|---|---|---|---|
| 2.07163922 | -0.83787020 | -2.24990525 | 3.17108644 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.37836684 | 0.07190091 | 7.06503969 | 17.01637887 | -6.10919408 | -13.63801203 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.744946 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.698 | 34.381 | 78.057 | 157.137 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 52.142 | 53.919 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 68.082 | 74.043 | |
| G (kJ.mol-1 // kcal.mol-1) | -14473.5 // -3459.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.929301 | 0.107569 | -1.343321 |
| O | 1.069327 | 1.594041 | -1.562731 |
| O | 0.908699 | -1.772606 | -1.376505 |
| O | -1.507619 | -2.437842 | 0.414707 |
| O | 2.910517 | -0.238086 | -2.578101 |
| O | 3.024353 | -0.098009 | 0.168707 |
| O | -1.389192 | 2.611823 | -2.471411 |
| O | -1.148621 | 2.663303 | 0.279454 |
| O | -1.624818 | -2.475780 | -2.340005 |
| O | 0.076320 | 0.035761 | 0.193418 |
| O | 1.026260 | -1.011986 | 2.500485 |
| O | -1.486963 | 0.136528 | 2.480306 |
| O | 0.889137 | 1.575245 | 2.232971 |
| Mo | -0.812850 | 1.683752 | -1.114774 |
| Mo | -0.989219 | -1.574516 | -0.989844 |
| Mo | 1.914069 | -0.119962 | -1.154312 |
| Si | -0.015039 | 0.181867 | 1.924752 |
| H | 0.402544 | 2.344757 | 1.874598 |
| H | 0.494167 | -1.698565 | 2.944353 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,-1 | 22 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.929301 | 0.107569 | -1.343321 | 0.3190825E+03 |
| 2 | 1.069327 | 1.594041 | -1.562731 | 0.3190765E+03 |
| 3 | 0.908699 | -1.772606 | -1.376505 | 0.3190769E+03 |
| 4 | -1.507619 | -2.437842 | 0.414707 | 0.3194856E+03 |
| 5 | 2.910517 | -0.238086 | -2.578101 | 0.3194419E+03 |
| 6 | 3.024353 | -0.098009 | 0.168707 | 0.3194810E+03 |
| 7 | -1.389192 | 2.611823 | -2.471411 | 0.3194413E+03 |
| 8 | -1.148621 | 2.663303 | 0.279454 | 0.3194514E+03 |
| 9 | -1.624818 | -2.475780 | -2.340005 | 0.3194370E+03 |
| 10 | 0.076320 | 0.035761 | 0.193418 | 0.3187090E+03 |
| 11 | 1.026260 | -1.011986 | 2.500485 | 0.3185865E+03 |
| 12 | -1.486963 | 0.136528 | 2.480306 | 0.3188337E+03 |
| 13 | 0.889137 | 1.575245 | 2.232971 | 0.3185903E+03 |
| 14 | -0.812850 | 1.683752 | -1.114774 | 0.1240647E+06 |
| 15 | -0.989219 | -1.574516 | -0.989844 | 0.1240647E+06 |
| 16 | 1.914069 | -0.119962 | -1.154312 | 0.1240646E+06 |
| 17 | -0.015039 | 0.181867 | 1.924752 | 0.1943491E+04 |
| 18 | 0.402544 | 2.344757 | 1.874598 | 0.4679369E+00 |
| 19 | 0.494167 | -1.698565 | 2.944353 | 0.4704222E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.440290 | -0.741648 | -0.373359 | 0.6442107E-01 | 0.2488270E+00 | 0.1733423E+00 | 0.2867008E+01 | 0.9720357E-02 | 0.7119571E-01 | -0.8018467E-01 | -0.8988959E-02 |
| 22 | 0.023153 | 0.123064 | 1.214722 | 0.1091293E+00 | 0.5107035E+00 | 0.8171449E+00 | 0.3362636E+01 | 0.8430840E-02 | 0.1566718E+00 | -0.1856678E+00 | -0.2899595E-01 |
| 23 | -0.631497 | 0.162590 | 2.155870 | 0.1680637E+00 | 0.1045208E+01 | 0.2789998E+01 | 0.3374429E+01 | 0.6067561E-02 | 0.3211589E+00 | -0.3810158E+00 | -0.5985686E-01 |
| 24 | -0.354547 | 0.833284 | -0.434381 | 0.6184375E-01 | 0.2386569E+00 | 0.1570100E+00 | 0.2792536E+01 | 0.5080895E-02 | 0.6754525E-01 | -0.7542626E-01 | -0.7881010E-02 |
| 27 | -0.186468 | 2.318169 | 1.215930 | 0.1360905E-01 | 0.5107544E-01 | 0.6085690E-02 | 0.1046600E+01 | 0.1988069E+00 | 0.1073989E-01 | -0.8710916E-02 | 0.2028972E-02 |
| 28 | 1.371751 | -0.983414 | -1.260520 | 0.1342280E+00 | 0.4970877E+00 | 0.8804080E+00 | 0.4878115E+01 | 0.5953301E-01 | 0.1838834E+00 | -0.2434949E+00 | -0.5961149E-01 |
| 29 | 0.965246 | -0.037399 | -0.452742 | 0.6128183E-01 | 0.2366518E+00 | 0.1542756E+00 | 0.2773679E+01 | 0.6790413E-02 | 0.6679181E-01 | -0.7442067E-01 | -0.7628860E-02 |
| 31 | 0.511463 | 2.167575 | 1.955688 | 0.3368052E+00 | -0.1707539E+01 | 0.6276956E+01 | -0.6579716E+01 | 0.8210439E-02 | 0.1835403E+00 | -0.7939654E+00 | -0.6104251E+00 |
| 32 | 0.345861 | 0.763592 | 2.039070 | 0.1288527E+00 | 0.6195861E+00 | 0.1267400E+01 | 0.3655955E+01 | 0.8243687E-01 | 0.1976468E+00 | -0.2403971E+00 | -0.4275027E-01 |
| 33 | 0.180403 | 1.622162 | -1.339478 | 0.1375180E+00 | 0.5098058E+00 | 0.9319018E+00 | 0.4952311E+01 | 0.5757331E-01 | 0.1901642E+00 | -0.2528769E+00 | -0.6271271E-01 |
| 34 | -1.470903 | -0.680485 | -1.165381 | 0.1305480E+00 | 0.4808565E+00 | 0.8237256E+00 | 0.4814464E+01 | 0.6148411E-01 | 0.1766038E+00 | -0.2329936E+00 | -0.5638971E-01 |
| 35 | -1.389252 | 0.844280 | -1.224144 | 0.1352495E+00 | 0.4973125E+00 | 0.8892160E+00 | 0.4937908E+01 | 0.6330105E-01 | 0.1852056E+00 | -0.2460830E+00 | -0.6087743E-01 |
| 36 | -1.327965 | -2.054039 | -1.712436 | 0.2233609E+00 | 0.8548130E+00 | 0.2740180E+01 | 0.6628583E+01 | 0.2706154E-01 | 0.3785604E+00 | -0.5434176E+00 | -0.1648572E+00 |
| 37 | -1.267861 | -2.038060 | -0.237245 | 0.2337584E+00 | 0.8113081E+00 | 0.2827360E+01 | 0.7534240E+01 | 0.9121261E-02 | 0.3899093E+00 | -0.5769915E+00 | -0.1870822E+00 |
| 38 | 2.444746 | -0.182909 | -1.915901 | 0.2242104E+00 | 0.8553847E+00 | 0.2756792E+01 | 0.6666194E+01 | 0.2629153E-01 | 0.3801541E+00 | -0.5464621E+00 | -0.1663080E+00 |
| 39 | 2.510215 | -0.108297 | -0.445328 | 0.2343642E+00 | 0.8121147E+00 | 0.2841455E+01 | 0.7559296E+01 | 0.9536829E-02 | 0.3911448E+00 | -0.5792609E+00 | -0.1881161E+00 |
| 40 | -0.992407 | 2.208542 | -0.367668 | 0.2288776E+00 | 0.7977732E+00 | 0.2707246E+01 | 0.7397289E+01 | 0.6511674E-02 | 0.3788522E+00 | -0.5582610E+00 | -0.1794089E+00 |
| 41 | 0.612698 | -1.540328 | 2.842285 | 0.3389932E+00 | -0.1726480E+01 | 0.6400539E+01 | -0.6578141E+01 | 0.9558934E-02 | 0.1854629E+00 | -0.8025459E+00 | -0.6170830E+00 |
| 42 | 0.401511 | -0.317682 | 2.163381 | 0.1297661E+00 | 0.6315169E+00 | 0.1309328E+01 | 0.3629362E+01 | 0.9088862E-01 | 0.2007530E+00 | -0.2436267E+00 | -0.4287375E-01 |
| 43 | 1.455977 | 0.777849 | -1.357214 | 0.1317296E+00 | 0.4899569E+00 | 0.8487717E+00 | 0.4796534E+01 | 0.5723715E-01 | 0.1795801E+00 | -0.2366710E+00 | -0.5709088E-01 |
| 44 | 0.013345 | -1.663360 | -1.183765 | 0.1342185E+00 | 0.4966840E+00 | 0.8804072E+00 | 0.4881503E+01 | 0.5881879E-01 | 0.1838042E+00 | -0.2434374E+00 | -0.5963319E-01 |
| 45 | -1.120414 | 2.177908 | -1.840325 | 0.2241815E+00 | 0.8568779E+00 | 0.2757353E+01 | 0.6653149E+01 | 0.2379286E-01 | 0.3803520E+00 | -0.5464845E+00 | -0.1661325E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -0.863357 | 0.081933 | -0.639606 | 0.3365169E-01 | 0.1314084E+00 | 0.2414492E-01 | 0.1839366E+01 | -0.5746031E+01 | 0.3197258E-01 | -0.3109305E-01 | 0.8795278E-03 |
| 25 | -0.262147 | 1.585080 | 0.983963 | 0.9578791E-02 | 0.3703480E-01 | 0.1096688E-02 | 0.8038733E+00 | -0.1422701E+01 | 0.7412938E-02 | -0.5567175E-02 | 0.1845763E-02 |
| 26 | 0.556174 | 0.746587 | -0.735653 | 0.3263897E-01 | 0.1257322E+00 | 0.2181101E-01 | 0.1826954E+01 | -0.4864976E+01 | 0.3052648E-01 | -0.2961991E-01 | 0.9065624E-03 |
| 30 | 0.492624 | -0.791458 | -0.657020 | 0.3317802E-01 | 0.1290374E+00 | 0.2282836E-01 | 0.1829426E+01 | -0.4851640E+01 | 0.3134226E-01 | -0.3042515E-01 | 0.9171031E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 35 | 1 | 3 | 1.945006 | 1.945576 | 23 |
| 2 | 34 | 1 | 4 | 1.959110 | 1.959721 | 23 |
| 3 | 33 | 2 | 3 | 1.936828 | 1.937374 | 23 |
| 4 | 43 | 2 | 6 | 1.954022 | 1.954592 | 23 |
| 5 | 45 | 3 | 10 | 1.741824 | 1.741830 | 20 |
| 6 | 40 | 3 | 11 | 1.736702 | 1.736756 | 21 |
| 7 | 24 | 3 | 13 | 2.284264 | 2.284718 | 27 |
| 8 | 44 | 4 | 5 | 1.947007 | 1.947572 | 23 |
| 9 | 37 | 4 | 7 | 1.728245 | 1.728312 | 21 |
| 10 | 36 | 4 | 12 | 1.743330 | 1.743340 | 20 |
| 11 | 20 | 4 | 13 | 2.264613 | 2.265159 | 27 |
| 12 | 28 | 5 | 6 | 1.947144 | 1.947682 | 23 |
| 13 | 38 | 6 | 8 | 1.741849 | 1.741855 | 20 |
| 14 | 39 | 6 | 9 | 1.727307 | 1.727367 | 21 |
| 15 | 29 | 6 | 13 | 2.284283 | 2.284920 | 27 |
| 16 | 27 | 11 | 18 | 2.247680 | 2.319188 | 29 |
| 17 | 22 | 13 | 14 | 1.739889 | 1.739915 | 22 |
| 18 | 42 | 14 | 15 | 1.685544 | 1.685942 | 21 |
| 19 | 23 | 14 | 16 | 1.573929 | 1.573942 | 20 |
| 20 | 32 | 14 | 17 | 1.689389 | 1.689974 | 21 |
| 21 | 41 | 15 | 19 | 0.975465 | 0.975616 | 17 |
| 22 | 31 | 17 | 18 | 0.978445 | 0.978561 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2125.72 |
| System | 160.81 |
| Elapsed | 2371.36 |
Report data
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