GENERAL INFO
| Title: | /SiMoW Si01Mo02W03O19-1H-iso-3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114676 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo2O19SiW3 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.55 |
| System | 0.03 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.01 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.20 |
| System | 0.02 |
| Elapsed | 1.26 |
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 | -170.2450 | eV |
| Kinetic Energy | 201.0165 | eV |
| Coulomb (Steric+OrbInt) Energy | -53.3320 | eV |
| XC Energy | -187.2725 | eV |
| Solvation | -12.7516 | eV |
| Total Bonding Energy | -222.5846 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042895 |
| Orthogonalized Fragments: | 0.00026576132711 |
| SCF: | 0.00017161289082 |
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 |
|---|---|---|---|
| 0.82135324 | 0.91481985 | 3.96752914 | 4.15364948 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -31.56160763 | 21.85341361 | 6.24614955 | -19.06322287 | -1.83620890 | 50.62483050 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.046387 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.813 | 37.846 | 120.031 | 204.690 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 64.881 | 66.659 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 99.496 | 105.458 | |
| G (kJ.mol-1 // kcal.mol-1) | -21450.1 // -5126.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.700682 | 2.697086 | 1.792617 |
| O | 2.477002 | 1.218803 | -0.636596 |
| O | 1.212241 | -4.234141 | 0.438213 |
| O | -1.487084 | -0.335246 | 1.403707 |
| O | 1.442924 | 3.819859 | -1.012387 |
| O | -4.022518 | 3.410499 | -0.585887 |
| O | 3.319104 | -0.456209 | 1.679848 |
| O | -1.033747 | -2.613125 | 0.106932 |
| O | 0.530348 | -3.252634 | -2.134994 |
| O | -1.166115 | 2.781719 | -0.766158 |
| O | -3.302317 | 0.613590 | -0.236954 |
| O | 0.885051 | -0.840456 | 0.226967 |
| O | -3.855322 | -2.152815 | 0.386598 |
| O | -2.346391 | -1.286406 | -1.855312 |
| O | 2.675963 | -2.141670 | -0.758711 |
| O | 0.507873 | 1.542904 | -2.462843 |
| O | 0.737592 | -0.311576 | 2.907154 |
| O | 4.815316 | -0.336156 | -0.673349 |
| O | 0.386379 | 1.590541 | 0.984463 |
| W | 0.790402 | -2.799784 | -0.466670 |
| W | 0.762660 | 2.218794 | -0.868059 |
| W | 3.172669 | -0.438130 | -0.077377 |
| Mo | -2.451689 | -1.262738 | -0.115406 |
| Mo | -2.787269 | 2.371701 | 0.080881 |
| Si | 0.101360 | 0.027462 | 1.417581 |
| H | 1.720351 | -0.372472 | 2.799243 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 26 |
| 3,-1 | 30 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.700682 | 2.697086 | 1.792617 | 0.3193983E+03 |
| 2 | 2.477002 | 1.218803 | -0.636596 | 0.3188346E+03 |
| 3 | 1.212241 | -4.234141 | 0.438213 | 0.3192992E+03 |
| 4 | -1.487084 | -0.335246 | 1.403707 | 0.3187572E+03 |
| 5 | 1.442924 | 3.819859 | -1.012387 | 0.3193144E+03 |
| 6 | -4.022518 | 3.410499 | -0.585887 | 0.3193858E+03 |
| 7 | 3.319104 | -0.456209 | 1.679848 | 0.3192392E+03 |
| 8 | -1.033747 | -2.613125 | 0.106932 | 0.3189181E+03 |
| 9 | 0.530348 | -3.252634 | -2.134994 | 0.3193034E+03 |
| 10 | -1.166115 | 2.781719 | -0.766158 | 0.3189126E+03 |
| 11 | -3.302317 | 0.613590 | -0.236954 | 0.3190017E+03 |
| 12 | 0.885051 | -0.840456 | 0.226967 | 0.3186602E+03 |
| 13 | -3.855322 | -2.152815 | 0.386598 | 0.3194464E+03 |
| 14 | -2.346391 | -1.286406 | -1.855312 | 0.3194455E+03 |
| 15 | 2.675963 | -2.141670 | -0.758711 | 0.3189428E+03 |
| 16 | 0.507873 | 1.542904 | -2.462843 | 0.3193052E+03 |
| 17 | 0.737592 | -0.311576 | 2.907154 | 0.3185786E+03 |
| 18 | 4.815316 | -0.336156 | -0.673349 | 0.3192793E+03 |
| 19 | 0.386379 | 1.590541 | 0.984463 | 0.3187260E+03 |
| 20 | 0.790402 | -2.799784 | -0.466670 | 0.4361415E+07 |
| 21 | 0.762660 | 2.218794 | -0.868059 | 0.4361415E+07 |
| 22 | 3.172669 | -0.438130 | -0.077377 | 0.4361416E+07 |
| 23 | -2.451689 | -1.262738 | -0.115406 | 0.1240647E+06 |
| 24 | -2.787269 | 2.371701 | 0.080881 | 0.1240651E+06 |
| 25 | 0.101360 | 0.027462 | 1.417581 | 0.1943352E+04 |
| 26 | 1.720351 | -0.372472 | 2.799243 | 0.4472939E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | -3.203980 | -1.739247 | 0.152687 | 0.2289068E+00 | 0.8005463E+00 | 0.2705504E+01 | 0.7373229E+01 | 0.2750663E-01 | 0.3793665E+00 | -0.5585964E+00 | -0.1792299E+00 |
| 29 | -1.921792 | 2.577691 | -0.356338 | 0.1550792E+00 | 0.6337082E+00 | 0.1313213E+01 | 0.4867577E+01 | 0.3149497E-01 | 0.2341440E+00 | -0.3098610E+00 | -0.7571697E-01 |
| 30 | -2.741796 | 2.546334 | 0.997064 | 0.2238338E+00 | 0.7981485E+00 | 0.2619433E+01 | 0.7124244E+01 | 0.1726653E-02 | 0.3699499E+00 | -0.5403628E+00 | -0.1704128E+00 |
| 31 | -3.448508 | 2.928100 | -0.273806 | 0.2227519E+00 | 0.7789731E+00 | 0.2538704E+01 | 0.7240910E+01 | 0.7759507E-02 | 0.3648486E+00 | -0.5349539E+00 | -0.1701053E+00 |
| 32 | -1.690381 | -1.956855 | -0.003569 | 0.1237462E+00 | 0.4927533E+00 | 0.7897501E+00 | 0.4297377E+01 | 0.2482180E-02 | 0.1703567E+00 | -0.2175250E+00 | -0.4716834E-01 |
| 34 | -0.179793 | -2.679732 | -0.167269 | 0.1482108E+00 | 0.5984396E+00 | 0.1198868E+01 | 0.4779610E+01 | 0.3852558E-01 | 0.2189194E+00 | -0.2882289E+00 | -0.6930952E-01 |
| 35 | 0.828283 | -1.775735 | -0.086715 | 0.1005866E+00 | 0.4019796E+00 | 0.4986618E+00 | 0.3729432E+01 | 0.8828221E-01 | 0.1294614E+00 | -0.1584280E+00 | -0.2896652E-01 |
| 38 | 4.059763 | -0.383686 | -0.399381 | 0.2351831E+00 | 0.8861985E+00 | 0.3026883E+01 | 0.6967745E+01 | 0.1552778E-01 | 0.4049833E+00 | -0.5884170E+00 | -0.1834337E+00 |
| 39 | 2.785076 | 0.440819 | -0.372892 | 0.1626326E+00 | 0.6577617E+00 | 0.1464420E+01 | 0.5076417E+01 | 0.4309617E-01 | 0.2487550E+00 | -0.3330696E+00 | -0.8431456E-01 |
| 40 | -3.046154 | 1.435291 | -0.079385 | 0.1628784E+00 | 0.6448192E+00 | 0.1420111E+01 | 0.5191356E+01 | 0.3974338E-01 | 0.2469485E+00 | -0.3326921E+00 | -0.8574366E-01 |
| 41 | 1.658057 | 1.674899 | -0.732843 | 0.1206426E+00 | 0.4956331E+00 | 0.7823764E+00 | 0.4095317E+01 | 0.1451186E-01 | 0.1671795E+00 | -0.2104507E+00 | -0.4327119E-01 |
| 42 | 1.986333 | -0.634274 | 0.090573 | 0.5466375E-01 | 0.2163304E+00 | 0.1208711E+00 | 0.2508002E+01 | 0.2560799E-01 | 0.5866163E-01 | -0.6324064E-01 | -0.4579017E-02 |
| 43 | 2.249459 | -0.396812 | 2.341068 | 0.2479647E-01 | 0.8361550E-01 | 0.2357396E-01 | 0.1737706E+01 | 0.6575451E-01 | 0.1999005E-01 | -0.1907622E-01 | 0.9138276E-03 |
| 44 | -0.258462 | 2.504391 | -0.797185 | 0.1165386E+00 | 0.4774194E+00 | 0.7229254E+00 | 0.4013247E+01 | 0.2380876E-01 | 0.1594033E+00 | -0.1994518E+00 | -0.4004847E-01 |
| 45 | 1.019345 | -3.576259 | 0.023621 | 0.2378512E+00 | 0.8599396E+00 | 0.3020618E+01 | 0.7316793E+01 | 0.2776839E-01 | 0.4054900E+00 | -0.5959950E+00 | -0.1905051E+00 |
| 46 | -2.878561 | -0.271583 | -0.165448 | 0.9762674E-01 | 0.3909772E+00 | 0.4723005E+00 | 0.3648181E+01 | 0.2782842E-01 | 0.1245943E+00 | -0.1514444E+00 | -0.2685005E-01 |
| 47 | -0.556982 | -0.127599 | 1.403727 | 0.1460283E+00 | 0.8067744E+00 | 0.1914098E+01 | 0.3458779E+01 | 0.3143164E-01 | 0.2507313E+00 | -0.2997691E+00 | -0.4903772E-01 |
| 48 | 0.378403 | -0.111744 | 2.025854 | 0.1407642E+00 | 0.7159799E+00 | 0.1634895E+01 | 0.3666060E+01 | 0.8731155E-01 | 0.2286977E+00 | -0.2784004E+00 | -0.4970273E-01 |
| 49 | 0.419827 | -0.339351 | 0.928841 | 0.1314790E+00 | 0.6909953E+00 | 0.1440136E+01 | 0.3390251E+01 | 0.3077193E-01 | 0.2127762E+00 | -0.2528035E+00 | -0.4002736E-01 |
| 50 | 0.220925 | 0.672343 | 1.229992 | 0.1396390E+00 | 0.7511352E+00 | 0.1681373E+01 | 0.3448043E+01 | 0.3165312E-01 | 0.2331036E+00 | -0.2784235E+00 | -0.4531984E-01 |
| 51 | 1.779585 | -2.431688 | -0.607562 | 0.1191753E+00 | 0.4545240E+00 | 0.7075145E+00 | 0.4375557E+01 | 0.5253085E-01 | 0.1586205E+00 | -0.2036100E+00 | -0.4498949E-01 |
| 53 | -1.923576 | -0.775557 | 0.667432 | 0.1095547E+00 | 0.4336676E+00 | 0.5906970E+00 | 0.3985731E+01 | 0.4654303E-01 | 0.1442980E+00 | -0.1801792E+00 | -0.3588114E-01 |
| 54 | 0.650299 | -3.044362 | -1.370877 | 0.2376778E+00 | 0.8583925E+00 | 0.3014345E+01 | 0.7321076E+01 | 0.2554653E-01 | 0.4049136E+00 | -0.5952291E+00 | -0.1903155E+00 |
| 55 | 0.560408 | 1.864136 | 0.104760 | 0.1256225E+00 | 0.5027443E+00 | 0.8132850E+00 | 0.4318954E+01 | 0.3420969E-01 | 0.1742628E+00 | -0.2228395E+00 | -0.4857670E-01 |
| 56 | 0.623720 | 1.850717 | -1.730122 | 0.2364638E+00 | 0.8639555E+00 | 0.3008714E+01 | 0.7212120E+01 | 0.3301204E-01 | 0.4036155E+00 | -0.5912422E+00 | -0.1876267E+00 |
| 57 | 1.131043 | 3.086251 | -0.947104 | 0.2393170E+00 | 0.8565942E+00 | 0.3026873E+01 | 0.7420967E+01 | 0.2934764E-01 | 0.4076306E+00 | -0.6011126E+00 | -0.1934820E+00 |
| 58 | 2.892713 | -1.343287 | -0.435006 | 0.1602364E+00 | 0.6003634E+00 | 0.1330901E+01 | 0.5425848E+01 | 0.6819865E-01 | 0.2357889E+00 | -0.3214870E+00 | -0.8569807E-01 |
| 59 | -2.392461 | -1.271897 | -1.046583 | 0.2249188E+00 | 0.8158200E+00 | 0.2688409E+01 | 0.7026325E+01 | 0.3693678E-01 | 0.3748124E+00 | -0.5456698E+00 | -0.1708574E+00 |
| 60 | 3.250169 | -0.448255 | 0.873000 | 0.2281643E+00 | 0.8230589E+00 | 0.2751661E+01 | 0.7132825E+01 | 0.1129285E-01 | 0.3817905E+00 | -0.5578162E+00 | -0.1760257E+00 |
| 61 | 1.499962 | -0.357637 | 2.820977 | 0.3238638E+00 | -0.1669857E+01 | 0.5853939E+01 | -0.6302860E+01 | 0.4970161E-02 | 0.1602270E+00 | -0.7379184E+00 | -0.5776914E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | -1.386650 | 1.314918 | 0.629757 | 0.5404034E-02 | 0.1930763E-01 | 0.2409529E-03 | 0.5939469E+00 | -0.1188363E+01 | 0.3695760E-02 | -0.2564612E-02 | 0.1131148E-02 |
| 33 | -0.551544 | -1.273381 | 0.516825 | 0.1451972E-01 | 0.6305301E-01 | 0.2757281E-02 | 0.9444334E+00 | -0.1304263E+01 | 0.1299006E-01 | -0.1021686E-01 | 0.2773194E-02 |
| 36 | 1.761723 | -0.429880 | 1.566202 | 0.1100886E-01 | 0.4372980E-01 | 0.1426644E-02 | 0.8584980E+00 | -0.1375625E+01 | 0.8852547E-02 | -0.6772645E-02 | 0.2079902E-02 |
| 37 | 1.263581 | 0.598083 | 0.066411 | 0.1368707E-01 | 0.5861466E-01 | 0.2255109E-02 | 0.9207128E+00 | -0.1247660E+01 | 0.1201775E-01 | -0.9381827E-02 | 0.2635919E-02 |
| 52 | 1.931884 | -1.289039 | -0.188556 | 0.3714369E-01 | 0.1537533E+00 | 0.3045339E-01 | 0.1853235E+01 | -0.3062160E+01 | 0.3749809E-01 | -0.3655786E-01 | 0.9402336E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 30 | 1 | 10 | 1.744539 | 1.744576 | 21 |
| 2 | 45 | 2 | 5 | 1.747611 | 1.747631 | 22 |
| 3 | 34 | 2 | 13 | 1.921296 | 1.921923 | 23 |
| 4 | 54 | 2 | 14 | 1.748144 | 1.748158 | 21 |
| 5 | 35 | 2 | 18 | 2.080639 | 2.081179 | 25 |
| 6 | 51 | 2 | 21 | 2.018352 | 2.019154 | 24 |
| 7 | 41 | 3 | 4 | 1.998131 | 1.998842 | 23 |
| 8 | 39 | 3 | 12 | 1.882048 | 1.882488 | 23 |
| 9 | 57 | 4 | 7 | 1.745566 | 1.745596 | 21 |
| 10 | 44 | 4 | 16 | 2.011825 | 2.012464 | 25 |
| 11 | 56 | 4 | 22 | 1.750737 | 1.750750 | 20 |
| 12 | 55 | 4 | 25 | 1.992016 | 1.992813 | 23 |
| 13 | 53 | 6 | 8 | 2.024453 | 2.025407 | 24 |
| 14 | 47 | 6 | 15 | 1.629388 | 1.629586 | 20 |
| 15 | 32 | 8 | 13 | 1.970670 | 1.971388 | 23 |
| 16 | 46 | 8 | 17 | 2.063722 | 2.064515 | 25 |
| 17 | 27 | 8 | 19 | 1.736211 | 1.736265 | 21 |
| 18 | 59 | 8 | 20 | 1.743250 | 1.743312 | 21 |
| 19 | 31 | 9 | 10 | 1.746288 | 1.746347 | 21 |
| 20 | 29 | 10 | 16 | 1.874494 | 1.874934 | 23 |
| 21 | 40 | 10 | 17 | 1.859368 | 1.859828 | 23 |
| 22 | 60 | 11 | 12 | 1.763408 | 1.763467 | 23 |
| 23 | 43 | 11 | 26 | 1.953476 | 1.975298 | 26 |
| 24 | 42 | 12 | 18 | 2.342581 | 2.342964 | 27 |
| 25 | 58 | 12 | 21 | 1.900785 | 1.901170 | 23 |
| 26 | 38 | 12 | 24 | 1.750391 | 1.750399 | 21 |
| 27 | 49 | 15 | 18 | 1.668836 | 1.669072 | 20 |
| 28 | 48 | 15 | 23 | 1.654862 | 1.655301 | 21 |
| 29 | 50 | 15 | 25 | 1.646828 | 1.646987 | 21 |
| 30 | 61 | 23 | 26 | 0.990539 | 0.990664 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 7603.69 |
| System | 789.94 |
| Elapsed | 8711.15 |
Report data
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