GENERAL INFO
| Title: | /SiMoW Si01Mo02W03O19-0H-iso-3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114665 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo2O19SiW3 |
| 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: | -4 |
| 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 | 0.56 |
| System | 0.02 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.65 |
| System | 0.05 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.04 |
| Elapsed | 1.29 |
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 | -166.4704 | eV |
| Kinetic Energy | 199.9541 | eV |
| Coulomb (Steric+OrbInt) Energy | -42.3861 | eV |
| XC Energy | -190.4234 | eV |
| Solvation | -22.8975 | eV |
| Total Bonding Energy | -222.2232 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042888 |
| Orthogonalized Fragments: | 0.00025459077433 |
| SCF: | 0.00016518760949 |
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 |
|---|---|---|---|
| -2.50418519 | -0.05051990 | -3.08399222 | 3.97297165 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.14442507 | 22.46210942 | 3.46547961 | -40.34670306 | 0.45843343 | 48.49112813 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.741941 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.810 | 37.855 | 118.648 | 203.313 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 57.567 | 59.344 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 97.856 | 103.818 | |
| G (kJ.mol-1 // kcal.mol-1) | -21444.1 // -5125.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.600862 | 2.681923 | 1.787216 |
| O | 2.164978 | 1.266972 | -0.097031 |
| O | 1.125292 | -3.637839 | 1.674064 |
| O | -1.471673 | -0.882189 | 1.357317 |
| O | 1.541029 | 3.963615 | 0.446010 |
| O | -3.754979 | 3.217491 | -0.675620 |
| O | 4.244161 | -0.595193 | 0.222078 |
| O | -0.965278 | -2.876121 | -0.305548 |
| O | 0.941557 | -4.817413 | -0.830422 |
| O | -0.992193 | 3.344347 | -0.706442 |
| O | -2.992280 | 0.570996 | -0.260648 |
| O | 0.955029 | -1.002516 | 0.401319 |
| O | -3.741822 | -2.182948 | -0.335304 |
| O | -1.778129 | -1.009769 | -2.072148 |
| O | 2.401140 | -2.479192 | -0.838118 |
| O | 1.258039 | 2.861562 | -2.173493 |
| O | 0.541287 | 0.259533 | 2.855981 |
| O | 2.960718 | -0.226624 | -2.299561 |
| O | -0.389402 | 1.298595 | 0.437049 |
| W | 0.847670 | -3.260655 | -0.015469 |
| W | 0.849798 | 2.645918 | -0.479416 |
| W | 2.694681 | -0.525711 | -0.591834 |
| Mo | -2.239277 | -1.301795 | -0.407430 |
| Mo | -2.443129 | 2.336931 | 0.083201 |
| Si | -0.021155 | -0.040119 | 1.419248 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,-1 | 29 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.600862 | 2.681923 | 1.787216 | 0.3193901E+03 |
| 2 | 2.164978 | 1.266972 | -0.097031 | 0.3188294E+03 |
| 3 | 1.125292 | -3.637839 | 1.674064 | 0.3192648E+03 |
| 4 | -1.471673 | -0.882189 | 1.357317 | 0.3188386E+03 |
| 5 | 1.541029 | 3.963615 | 0.446010 | 0.3192742E+03 |
| 6 | -3.754979 | 3.217491 | -0.675620 | 0.3193694E+03 |
| 7 | 4.244161 | -0.595193 | 0.222078 | 0.3192759E+03 |
| 8 | -0.965278 | -2.876121 | -0.305548 | 0.3188912E+03 |
| 9 | 0.941557 | -4.817413 | -0.830422 | 0.3192425E+03 |
| 10 | -0.992193 | 3.344347 | -0.706442 | 0.3189895E+03 |
| 11 | -2.992280 | 0.570996 | -0.260648 | 0.3189677E+03 |
| 12 | 0.955029 | -1.002516 | 0.401319 | 0.3186599E+03 |
| 13 | -3.741822 | -2.182948 | -0.335304 | 0.3194086E+03 |
| 14 | -1.778129 | -1.009769 | -2.072148 | 0.3193965E+03 |
| 15 | 2.401140 | -2.479192 | -0.838118 | 0.3189298E+03 |
| 16 | 1.258039 | 2.861562 | -2.173493 | 0.3192744E+03 |
| 17 | 0.541287 | 0.259533 | 2.855981 | 0.3188332E+03 |
| 18 | 2.960718 | -0.226624 | -2.299561 | 0.3192783E+03 |
| 19 | -0.389402 | 1.298595 | 0.437049 | 0.3186684E+03 |
| 20 | 0.847670 | -3.260655 | -0.015469 | 0.4361416E+07 |
| 21 | 0.849798 | 2.645918 | -0.479416 | 0.4361415E+07 |
| 22 | 2.694681 | -0.525711 | -0.591834 | 0.4361416E+07 |
| 23 | -2.239277 | -1.301795 | -0.407430 | 0.1240647E+06 |
| 24 | -2.443129 | 2.336931 | 0.083201 | 0.1240651E+06 |
| 25 | -0.021155 | -0.040119 | 1.419248 | 0.1943427E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -1.555495 | -2.113197 | -0.343694 | 0.1062858E+00 | 0.4312708E+00 | 0.5782118E+00 | 0.3810555E+01 | 0.1235853E-01 | 0.1403527E+00 | -0.1728877E+00 | -0.3253498E-01 |
| 28 | -0.618706 | -0.387298 | 1.382107 | 0.1295901E+00 | 0.6580464E+00 | 0.1339539E+01 | 0.3475171E+01 | 0.2110238E-01 | 0.2049587E+00 | -0.2454059E+00 | -0.4044713E-01 |
| 29 | 0.899337 | -4.100181 | -0.456248 | 0.2294609E+00 | 0.8712331E+00 | 0.2894257E+01 | 0.6802368E+01 | 0.1908165E-01 | 0.3921408E+00 | -0.5664734E+00 | -0.1743326E+00 |
| 30 | 0.889677 | -2.088142 | 0.206896 | 0.5992943E-01 | 0.2386978E+00 | 0.1522740E+00 | 0.2649506E+01 | 0.1164875E-01 | 0.6613428E-01 | -0.7259410E-01 | -0.6459819E-02 |
| 31 | 1.669154 | -2.830049 | -0.446624 | 0.1513262E+00 | 0.5678378E+00 | 0.1176875E+01 | 0.5214899E+01 | 0.7219245E-01 | 0.2180237E+00 | -0.2940879E+00 | -0.7606421E-01 |
| 32 | -3.141850 | 2.807475 | -0.323219 | 0.2179752E+00 | 0.8224692E+00 | 0.2572212E+01 | 0.6614625E+01 | 0.1955940E-01 | 0.3637584E+00 | -0.5218995E+00 | -0.1581411E+00 |
| 34 | -0.117822 | -3.037433 | -0.168085 | 0.1659970E+00 | 0.6636260E+00 | 0.1513575E+01 | 0.5206234E+01 | 0.4830715E-01 | 0.2545623E+00 | -0.3432182E+00 | -0.8865584E-01 |
| 35 | 1.535786 | 1.899861 | -0.283223 | 0.1387891E+00 | 0.5741603E+00 | 0.1068839E+01 | 0.4465177E+01 | 0.1409712E-01 | 0.2025154E+00 | -0.2614907E+00 | -0.5897529E-01 |
| 36 | 1.068460 | 2.761341 | -1.396761 | 0.2328687E+00 | 0.8552278E+00 | 0.2922513E+01 | 0.7102044E+01 | 0.2962876E-01 | 0.3956157E+00 | -0.5774244E+00 | -0.1818087E+00 |
| 37 | 1.223819 | 3.359487 | 0.021349 | 0.2350014E+00 | 0.8460744E+00 | 0.2926417E+01 | 0.7288788E+01 | 0.2359264E-01 | 0.3979647E+00 | -0.5844109E+00 | -0.1864462E+00 |
| 38 | 3.533630 | -0.563661 | -0.151356 | 0.2354070E+00 | 0.8480747E+00 | 0.2939944E+01 | 0.7292525E+01 | 0.2430164E-01 | 0.3990377E+00 | -0.5860567E+00 | -0.1870190E+00 |
| 39 | 2.836875 | -0.365188 | -1.516625 | 0.2339861E+00 | 0.8562284E+00 | 0.2944480E+01 | 0.7150562E+01 | 0.2921918E-01 | 0.3978095E+00 | -0.5815619E+00 | -0.1837524E+00 |
| 40 | -3.043253 | -1.773247 | -0.369593 | 0.2246652E+00 | 0.7896242E+00 | 0.2602263E+01 | 0.7245790E+01 | 0.2865303E-01 | 0.3699978E+00 | -0.5425896E+00 | -0.1725918E+00 |
| 41 | -1.387766 | 1.789289 | 0.270736 | 0.5321070E-01 | 0.2153256E+00 | 0.1193468E+00 | 0.2409068E+01 | 0.1211328E-01 | 0.5750152E-01 | -0.6117164E-01 | -0.3670122E-02 |
| 44 | -0.164122 | 0.510133 | 1.011462 | 0.1217737E+00 | 0.5984988E+00 | 0.1130981E+01 | 0.3444603E+01 | 0.2925634E-01 | 0.1856494E+00 | -0.2216741E+00 | -0.3602471E-01 |
| 45 | -0.132673 | 2.997050 | -0.586517 | 0.1307853E+00 | 0.4936449E+00 | 0.8646159E+00 | 0.4703960E+01 | 0.6306220E-01 | 0.1790277E+00 | -0.2346442E+00 | -0.5561649E-01 |
| 46 | 2.394694 | 0.423267 | -0.334965 | 0.1423254E+00 | 0.5889148E+00 | 0.1128142E+01 | 0.4539745E+01 | 0.1361565E-01 | 0.2095493E+00 | -0.2718698E+00 | -0.6232056E-01 |
| 47 | -2.715164 | 1.396266 | -0.096619 | 0.1541194E+00 | 0.6093540E+00 | 0.1261908E+01 | 0.5010013E+01 | 0.4729213E-01 | 0.2287620E+00 | -0.3051855E+00 | -0.7642348E-01 |
| 48 | 0.382822 | -0.428990 | 0.997250 | 0.1197889E+00 | 0.5820397E+00 | 0.1076555E+01 | 0.3446315E+01 | 0.3107482E-01 | 0.1805855E+00 | -0.2156610E+00 | -0.3507554E-01 |
| 49 | 0.212085 | 1.927586 | 0.009525 | 0.1108129E+00 | 0.4300865E+00 | 0.6020140E+00 | 0.4096139E+01 | 0.1090517E+00 | 0.1450850E+00 | -0.1826484E+00 | -0.3756339E-01 |
| 50 | -1.988551 | -1.143265 | -1.296338 | 0.2201638E+00 | 0.7946871E+00 | 0.2549796E+01 | 0.6960816E+01 | 0.3714163E-01 | 0.3629341E+00 | -0.5271965E+00 | -0.1642624E+00 |
| 51 | -1.815718 | -1.069478 | 0.510556 | 0.1279312E+00 | 0.4836943E+00 | 0.7970420E+00 | 0.4627390E+01 | 0.2045687E-02 | 0.1738758E+00 | -0.2268280E+00 | -0.5295223E-01 |
| 53 | -2.527931 | 2.522151 | 0.995301 | 0.2233065E+00 | 0.7868359E+00 | 0.2584710E+01 | 0.7198324E+01 | 0.4075131E-02 | 0.3671351E+00 | -0.5375613E+00 | -0.1704261E+00 |
| 54 | -1.666587 | 2.855381 | -0.326650 | 0.1388976E+00 | 0.5127532E+00 | 0.9536313E+00 | 0.5006445E+01 | 0.7069423E-01 | 0.1924201E+00 | -0.2566520E+00 | -0.6423185E-01 |
| 55 | 1.779027 | -0.759732 | -0.062992 | 0.1076858E+00 | 0.4169728E+00 | 0.5624190E+00 | 0.4028124E+01 | 0.1098607E+00 | 0.1394796E+00 | -0.1747159E+00 | -0.3523636E-01 |
| 56 | 0.215587 | 0.085947 | 2.020218 | 0.1690072E+00 | 0.1051179E+01 | 0.2830012E+01 | 0.3386713E+01 | 0.2073299E-02 | 0.3235316E+00 | -0.3842684E+00 | -0.6073681E-01 |
| 57 | 0.998206 | -3.465820 | 0.899168 | 0.2344837E+00 | 0.8377912E+00 | 0.2900677E+01 | 0.7333848E+01 | 0.2054693E-03 | 0.3956416E+00 | -0.5818354E+00 | -0.1861938E+00 |
| 58 | 2.519817 | -1.557024 | -0.707502 | 0.1280862E+00 | 0.4855181E+00 | 0.8280894E+00 | 0.4619324E+01 | 0.6175555E-01 | 0.1743683E+00 | -0.2273570E+00 | -0.5298873E-01 |
| 59 | -2.613933 | -0.312710 | -0.319993 | 0.1076576E+00 | 0.4328483E+00 | 0.5894347E+00 | 0.3878692E+01 | 0.1139430E-01 | 0.1420949E+00 | -0.1759778E+00 | -0.3388285E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | -0.440794 | -1.571000 | 0.339110 | 0.1276772E-01 | 0.5505410E-01 | 0.2002459E-02 | 0.8729968E+00 | -0.1259159E+01 | 0.1117827E-01 | -0.8593013E-02 | 0.2585256E-02 |
| 33 | -1.581395 | 0.378778 | 0.350876 | 0.1252345E-01 | 0.5344439E-01 | 0.1923428E-02 | 0.8707990E+00 | -0.1275240E+01 | 0.1084654E-01 | -0.8331975E-02 | 0.2514561E-02 |
| 42 | -0.999849 | 2.242970 | -0.045926 | 0.3583232E-01 | 0.1506388E+00 | 0.2572647E-01 | 0.1781562E+01 | -0.2162416E+01 | 0.3628866E-01 | -0.3491761E-01 | 0.1371049E-02 |
| 43 | 0.988701 | 0.557952 | 0.364140 | 0.1491736E-01 | 0.6476227E-01 | 0.3070749E-02 | 0.9618581E+00 | -0.1349190E+01 | 0.1338922E-01 | -0.1058787E-01 | 0.2801351E-02 |
| 52 | 1.507238 | -1.920934 | -0.149131 | 0.3836335E-01 | 0.1600089E+00 | 0.3227250E-01 | 0.1879302E+01 | -0.2847084E+01 | 0.3919752E-01 | -0.3839282E-01 | 0.8046987E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 53 | 1 | 10 | 1.745727 | 1.745775 | 21 |
| 2 | 57 | 2 | 5 | 1.753244 | 1.753292 | 21 |
| 3 | 34 | 2 | 13 | 1.875844 | 1.876333 | 23 |
| 4 | 29 | 2 | 14 | 1.759676 | 1.759685 | 21 |
| 5 | 30 | 2 | 18 | 2.298788 | 2.299182 | 27 |
| 6 | 31 | 2 | 21 | 1.923722 | 1.924123 | 23 |
| 7 | 35 | 3 | 4 | 1.943556 | 1.944078 | 23 |
| 8 | 46 | 3 | 12 | 1.933682 | 1.934204 | 23 |
| 9 | 37 | 4 | 7 | 1.752295 | 1.752314 | 21 |
| 10 | 45 | 4 | 16 | 1.982996 | 1.983796 | 23 |
| 11 | 36 | 4 | 22 | 1.755864 | 1.755879 | 20 |
| 12 | 49 | 4 | 25 | 2.047146 | 2.047621 | 24 |
| 13 | 51 | 6 | 8 | 1.969675 | 1.970588 | 23 |
| 14 | 28 | 6 | 15 | 1.678368 | 1.678616 | 22 |
| 15 | 26 | 8 | 13 | 2.027796 | 2.028482 | 24 |
| 16 | 59 | 8 | 17 | 2.023834 | 2.024547 | 24 |
| 17 | 40 | 8 | 19 | 1.743352 | 1.743394 | 21 |
| 18 | 50 | 8 | 20 | 1.751920 | 1.751992 | 21 |
| 19 | 32 | 9 | 10 | 1.752754 | 1.752767 | 21 |
| 20 | 54 | 10 | 16 | 1.934849 | 1.935345 | 23 |
| 21 | 47 | 10 | 17 | 1.881044 | 1.881617 | 23 |
| 22 | 41 | 10 | 25 | 2.328335 | 2.328840 | 27 |
| 23 | 38 | 11 | 12 | 1.751619 | 1.751637 | 21 |
| 24 | 55 | 12 | 18 | 2.059146 | 2.059599 | 25 |
| 25 | 58 | 12 | 21 | 1.990706 | 1.991544 | 24 |
| 26 | 39 | 12 | 24 | 1.754012 | 1.754024 | 20 |
| 27 | 48 | 15 | 18 | 1.707432 | 1.707592 | 22 |
| 28 | 56 | 15 | 23 | 1.571729 | 1.571733 | 19 |
| 29 | 44 | 15 | 25 | 1.700728 | 1.700924 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 8569.72 |
| System | 931.19 |
| Elapsed | 9873.61 |
Report data
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