GENERAL INFO
| Title: | /PMo P00Mo06O21-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115002 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo6O21 |
| 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 | 0.33 |
| System | 0.01 |
| Elapsed | 0.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.66 |
| System | 0.03 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.01 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -156.0334 | eV |
| Kinetic Energy | 227.5899 | eV |
| Coulomb (Steric+OrbInt) Energy | -105.6250 | eV |
| XC Energy | -186.2081 | eV |
| Solvation | -21.8814 | eV |
| Total Bonding Energy | -242.1580 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000047561 |
| Orthogonalized Fragments: | 0.00021909516437 |
| SCF: | 0.00010666137241 |
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 |
|---|---|---|---|
| -7.43816502 | -2.13814833 | -1.58886171 | 7.90078849 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.07863192 | -26.42889856 | -5.82099589 | -40.06561884 | 11.93849010 | 90.14425076 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.356714 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.350 | 38.210 | 136.764 | 221.325 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 74.263 | 76.041 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 111.672 | 117.634 | |
| G (kJ.mol-1 // kcal.mol-1) | -23320.1 // -5573.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.159276 | -2.099349 | 0.577599 |
| O | -2.748375 | -0.068771 | 1.005598 |
| O | -0.092148 | 4.783141 | -0.060530 |
| O | -0.129807 | -5.203754 | -0.062111 |
| O | 1.963816 | -1.039347 | -1.546155 |
| O | -4.003703 | 2.172458 | -0.029977 |
| O | 1.592649 | 2.687743 | 0.771170 |
| O | 1.084602 | 2.970845 | -1.959387 |
| O | -2.224788 | -3.335014 | -0.447941 |
| O | 1.487262 | -2.916433 | 0.295440 |
| O | 3.509980 | 0.493960 | -0.260106 |
| O | -3.272661 | -2.500439 | 2.458920 |
| O | 4.076423 | 2.027236 | 2.201859 |
| O | 4.285276 | 3.272958 | -0.337352 |
| O | -1.658080 | 2.874172 | -1.454839 |
| O | 0.084685 | -3.115796 | -2.047703 |
| O | -4.353009 | -2.066164 | -0.140721 |
| O | -2.703936 | 0.253166 | -1.772376 |
| O | -0.835437 | -2.127038 | 1.075126 |
| O | 2.037910 | -0.566501 | 1.773976 |
| O | -0.790235 | 1.629053 | 0.486503 |
| Mo | 0.082135 | 3.106424 | -0.531018 |
| Mo | -0.300020 | -3.489050 | -0.364382 |
| Mo | -2.709145 | -1.900540 | 0.929077 |
| Mo | 3.362801 | 2.110498 | 0.599343 |
| Mo | 2.591854 | -1.359426 | 0.313531 |
| Mo | -2.486765 | 1.415464 | -0.480812 |
| H | 1.329361 | -1.751197 | -1.820545 |
| H | -4.160669 | -2.609028 | -0.933096 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 32 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.159276 | -2.099349 | 0.577599 | 0.3193714E+03 |
| 2 | -2.748375 | -0.068771 | 1.005598 | 0.3190999E+03 |
| 3 | -0.092148 | 4.783141 | -0.060530 | 0.3193886E+03 |
| 4 | -0.129807 | -5.203754 | -0.062111 | 0.3193799E+03 |
| 5 | 1.963816 | -1.039347 | -1.546155 | 0.3188231E+03 |
| 6 | -4.003703 | 2.172458 | -0.029977 | 0.3193806E+03 |
| 7 | 1.592649 | 2.687743 | 0.771170 | 0.3189827E+03 |
| 8 | 1.084602 | 2.970845 | -1.959387 | 0.3194045E+03 |
| 9 | -2.224788 | -3.335014 | -0.447941 | 0.3191073E+03 |
| 10 | 1.487262 | -2.916433 | 0.295440 | 0.3189891E+03 |
| 11 | 3.509980 | 0.493960 | -0.260106 | 0.3190679E+03 |
| 12 | -3.272661 | -2.500439 | 2.458920 | 0.3194120E+03 |
| 13 | 4.076423 | 2.027236 | 2.201859 | 0.3193370E+03 |
| 14 | 4.285276 | 3.272958 | -0.337352 | 0.3193372E+03 |
| 15 | -1.658080 | 2.874172 | -1.454839 | 0.3190932E+03 |
| 16 | 0.084685 | -3.115796 | -2.047703 | 0.3193493E+03 |
| 17 | -4.353009 | -2.066164 | -0.140721 | 0.3188191E+03 |
| 18 | -2.703936 | 0.253166 | -1.772376 | 0.3194058E+03 |
| 19 | -0.835437 | -2.127038 | 1.075126 | 0.3191758E+03 |
| 20 | 2.037910 | -0.566501 | 1.773976 | 0.3194022E+03 |
| 21 | -0.790235 | 1.629053 | 0.486503 | 0.3191641E+03 |
| 22 | 0.082135 | 3.106424 | -0.531018 | 0.1240648E+06 |
| 23 | -0.300020 | -3.489050 | -0.364382 | 0.1240650E+06 |
| 24 | -2.709145 | -1.900540 | 0.929077 | 0.1240650E+06 |
| 25 | 3.362801 | 2.110498 | 0.599343 | 0.1240653E+06 |
| 26 | 2.591854 | -1.359426 | 0.313531 | 0.1240648E+06 |
| 27 | -2.486765 | 1.415464 | -0.480812 | 0.1240648E+06 |
| 28 | 1.329361 | -1.751197 | -1.820545 | 0.4558032E+00 |
| 29 | -4.160669 | -2.609028 | -0.933096 | 0.4676699E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -3.557775 | -2.003424 | 0.346942 | 0.1298118E+00 | 0.4718414E+00 | 0.8179540E+00 | 0.4860423E+01 | 0.1316254E+00 | 0.1741964E+00 | -0.2304325E+00 | -0.5623609E-01 |
| 31 | -0.209334 | -4.406207 | -0.201079 | 0.2212499E+00 | 0.7870249E+00 | 0.2545037E+01 | 0.7086468E+01 | 0.2599281E-01 | 0.3635553E+00 | -0.5303543E+00 | -0.1667991E+00 |
| 32 | -1.313929 | -3.395215 | -0.394799 | 0.1431306E+00 | 0.5062206E+00 | 0.9896329E+00 | 0.5331232E+01 | 0.9318480E-01 | 0.1968193E+00 | -0.2670834E+00 | -0.7026410E-01 |
| 34 | -0.581305 | -2.775566 | 0.386927 | 0.1062396E+00 | 0.3817699E+00 | 0.5082638E+00 | 0.4301519E+01 | 0.8405098E-01 | 0.1320529E+00 | -0.1686634E+00 | -0.3661045E-01 |
| 35 | -0.381350 | 2.328467 | -0.000501 | 0.1234813E+00 | 0.4333158E+00 | 0.6909763E+00 | 0.4869419E+01 | 0.8313792E-01 | 0.1601358E+00 | -0.2119427E+00 | -0.5180686E-01 |
| 36 | 0.618395 | 3.030925 | -1.294990 | 0.2208171E+00 | 0.8014791E+00 | 0.2575331E+01 | 0.6935995E+01 | 0.3161425E-01 | 0.3652071E+00 | -0.5300445E+00 | -0.1648374E+00 |
| 37 | -0.011787 | 4.003148 | -0.277925 | 0.2209259E+00 | 0.7914336E+00 | 0.2549023E+01 | 0.7029804E+01 | 0.2930518E-01 | 0.3637232E+00 | -0.5295880E+00 | -0.1658648E+00 |
| 38 | 0.881246 | 2.880563 | 0.141560 | 0.1041665E+00 | 0.4218671E+00 | 0.5551893E+00 | 0.3766900E+01 | 0.2379593E-01 | 0.1365250E+00 | -0.1675832E+00 | -0.3105821E-01 |
| 39 | 2.424424 | 2.415946 | 0.674555 | 0.1584251E+00 | 0.6292516E+00 | 0.1341752E+01 | 0.5079594E+01 | 0.3925080E-01 | 0.2380562E+00 | -0.3187995E+00 | -0.8074331E-01 |
| 40 | 3.745740 | 2.066098 | 1.455465 | 0.2171351E+00 | 0.7737660E+00 | 0.2438637E+01 | 0.6985866E+01 | 0.4152120E-02 | 0.3541871E+00 | -0.5149327E+00 | -0.1607456E+00 |
| 41 | 3.856513 | 2.732422 | 0.100000 | 0.2176788E+00 | 0.7760618E+00 | 0.2453644E+01 | 0.6994292E+01 | 0.5004164E-02 | 0.3555104E+00 | -0.5170054E+00 | -0.1614950E+00 |
| 42 | -3.297375 | 1.820141 | -0.237092 | 0.2186505E+00 | 0.7892857E+00 | 0.2505661E+01 | 0.6928347E+01 | 0.3167410E-01 | 0.3593995E+00 | -0.5214776E+00 | -0.1620781E+00 |
| 44 | -3.010621 | -2.223408 | 1.747629 | 0.2282742E+00 | 0.7875524E+00 | 0.2660352E+01 | 0.7460393E+01 | 0.9629088E-02 | 0.3760692E+00 | -0.5552503E+00 | -0.1791811E+00 |
| 45 | -2.726339 | -0.926892 | 0.950729 | 0.1750710E+00 | 0.6869426E+00 | 0.1655218E+01 | 0.5496039E+01 | 0.5871143E-01 | 0.2718014E+00 | -0.3718672E+00 | -0.1000658E+00 |
| 47 | -1.718388 | -2.034830 | 0.990053 | 0.1576572E+00 | 0.5477769E+00 | 0.1206356E+01 | 0.5788052E+01 | 0.9023672E-01 | 0.2234029E+00 | -0.3098615E+00 | -0.8645865E-01 |
| 48 | 0.888562 | -2.223880 | -1.861526 | 0.3122704E-01 | 0.9832622E-01 | 0.3803135E-01 | 0.2170177E+01 | 0.4329080E-01 | 0.2527876E-01 | -0.2597596E-01 | -0.6972008E-03 |
| 49 | 2.248997 | -1.207441 | -0.660684 | 0.1250086E+00 | 0.4388149E+00 | 0.7234901E+00 | 0.4907929E+01 | 0.1452348E+00 | 0.1628721E+00 | -0.2160406E+00 | -0.5316844E-01 |
| 50 | 2.295203 | -0.931708 | 1.092809 | 0.2202914E+00 | 0.7928810E+00 | 0.2543483E+01 | 0.6983415E+01 | 0.2926090E-01 | 0.3628559E+00 | -0.5274915E+00 | -0.1646356E+00 |
| 51 | -2.614969 | 0.631596 | 0.286602 | 0.8621737E-01 | 0.3462474E+00 | 0.3632887E+00 | 0.3348765E+01 | 0.2967030E-01 | 0.1060204E+00 | -0.1254790E+00 | -0.1945859E-01 |
| 52 | 0.633863 | -3.169759 | -0.017688 | 0.1179111E+00 | 0.4758917E+00 | 0.7217371E+00 | 0.4105470E+01 | 0.4516552E-02 | 0.1607219E+00 | -0.2024709E+00 | -0.4174899E-01 |
| 53 | -0.093330 | -3.286517 | -1.262603 | 0.2120964E+00 | 0.7626701E+00 | 0.2343570E+01 | 0.6815513E+01 | 0.2343465E-01 | 0.3436945E+00 | -0.4967215E+00 | -0.1530270E+00 |
| 54 | -2.453441 | -2.645872 | 0.204095 | 0.1090819E+00 | 0.3758073E+00 | 0.5168093E+00 | 0.4566347E+01 | 0.7934629E-01 | 0.1341373E+00 | -0.1743228E+00 | -0.4018549E-01 |
| 55 | -1.592218 | 1.531841 | 0.027566 | 0.1329869E+00 | 0.4653642E+00 | 0.8159846E+00 | 0.5130601E+01 | 0.8256383E-01 | 0.1770440E+00 | -0.2377469E+00 | -0.6070291E-01 |
| 56 | -0.834902 | 2.974059 | -1.008741 | 0.1241711E+00 | 0.4621867E+00 | 0.7476335E+00 | 0.4607829E+01 | 0.7604023E-01 | 0.1657677E+00 | -0.2159887E+00 | -0.5022099E-01 |
| 57 | -2.601722 | 0.792356 | -1.170647 | 0.2205722E+00 | 0.7929002E+00 | 0.2542511E+01 | 0.6998087E+01 | 0.3096584E-01 | 0.3633494E+00 | -0.5284737E+00 | -0.1651243E+00 |
| 58 | -2.041722 | 2.183807 | -0.986238 | 0.1383200E+00 | 0.5136256E+00 | 0.9492149E+00 | 0.4963350E+01 | 0.8213750E-01 | 0.1918253E+00 | -0.2552441E+00 | -0.6341886E-01 |
| 59 | 3.062253 | -0.388254 | 0.021998 | 0.8056669E-01 | 0.3160676E+00 | 0.3037404E+00 | 0.3276617E+01 | 0.3447413E-01 | 0.9582930E-01 | -0.1126417E+00 | -0.1681239E-01 |
| 60 | 3.432968 | 1.245603 | 0.155307 | 0.1750246E+00 | 0.6628518E+00 | 0.1602000E+01 | 0.5693272E+01 | 0.5482950E-01 | 0.2677168E+00 | -0.3697206E+00 | -0.1020038E+00 |
| 61 | -4.202986 | -2.485570 | -0.752761 | 0.3364210E+00 | -0.1717667E+01 | 0.6358422E+01 | -0.6528487E+01 | 0.8383103E-02 | 0.1809624E+00 | -0.7913417E+00 | -0.6103793E+00 |
| 62 | 1.474896 | -1.590366 | -1.755131 | 0.3255410E+00 | -0.1614283E+01 | 0.5751811E+01 | -0.6576220E+01 | 0.7282352E-02 | 0.1732812E+00 | -0.7501330E+00 | -0.5768519E+00 |
| 63 | 3.431018 | -1.753447 | 0.453638 | 0.2190040E+00 | 0.7824987E+00 | 0.2496999E+01 | 0.7007283E+01 | 0.2777397E-01 | 0.3588827E+00 | -0.5221407E+00 | -0.1632580E+00 |
| 64 | 1.993321 | -2.170427 | 0.291524 | 0.1434282E+00 | 0.5820286E+00 | 0.1113639E+01 | 0.4652931E+01 | 0.3374272E-01 | 0.2098439E+00 | -0.2741806E+00 | -0.6433674E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | 1.099222 | -2.357845 | -1.059220 | 0.1355430E-01 | 0.5647761E-01 | 0.2562474E-02 | 0.9401530E+00 | -0.1451243E+01 | 0.1162533E-01 | -0.9131266E-02 | 0.2494067E-02 |
| 43 | -1.479917 | -2.748936 | 0.283233 | 0.4652451E-01 | 0.1851185E+00 | 0.4661890E-01 | 0.2240266E+01 | -0.3642415E+01 | 0.4813287E-01 | -0.4998611E-01 | -0.1853241E-02 |
| 46 | -1.177393 | 2.279163 | -0.489282 | 0.4513468E-01 | 0.1637483E+00 | 0.3441419E-01 | 0.2407799E+01 | -0.2680518E+01 | 0.4371943E-01 | -0.4650178E-01 | -0.2782351E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 63 | 1 | 10 | 1.753291 | 1.753357 | 23 |
| 2 | 37 | 2 | 5 | 1.750176 | 1.750202 | 23 |
| 3 | 38 | 2 | 13 | 2.037802 | 2.038199 | 24 |
| 4 | 36 | 2 | 14 | 1.750303 | 1.750354 | 21 |
| 5 | 56 | 2 | 21 | 1.983869 | 1.984216 | 23 |
| 6 | 35 | 2 | 27 | 1.994744 | 1.994895 | 23 |
| 7 | 45 | 3 | 6 | 1.833787 | 1.834327 | 22 |
| 8 | 51 | 3 | 12 | 2.116792 | 2.117215 | 25 |
| 9 | 31 | 4 | 7 | 1.749443 | 1.749464 | 21 |
| 10 | 32 | 4 | 15 | 1.932729 | 1.933237 | 23 |
| 11 | 52 | 4 | 16 | 1.989379 | 1.990106 | 23 |
| 12 | 53 | 4 | 22 | 1.766603 | 1.766647 | 21 |
| 13 | 34 | 4 | 25 | 2.052787 | 2.052890 | 25 |
| 14 | 54 | 6 | 15 | 2.046581 | 2.046753 | 25 |
| 15 | 44 | 6 | 18 | 1.737195 | 1.737210 | 21 |
| 16 | 30 | 6 | 23 | 1.968296 | 1.969680 | 23 |
| 17 | 47 | 6 | 25 | 1.892991 | 1.893714 | 25 |
| 18 | 39 | 8 | 13 | 1.869806 | 1.870194 | 23 |
| 19 | 60 | 8 | 17 | 1.836711 | 1.837147 | 22 |
| 20 | 40 | 8 | 19 | 1.756202 | 1.756244 | 21 |
| 21 | 41 | 8 | 20 | 1.754898 | 1.754940 | 21 |
| 22 | 49 | 9 | 10 | 1.988797 | 1.989554 | 23 |
| 23 | 62 | 9 | 28 | 0.992247 | 0.992383 | 17 |
| 24 | 64 | 10 | 16 | 1.909116 | 1.909862 | 23 |
| 25 | 59 | 10 | 17 | 2.146405 | 2.146755 | 25 |
| 26 | 50 | 10 | 26 | 1.751709 | 1.751797 | 21 |
| 27 | 42 | 11 | 12 | 1.754250 | 1.754295 | 21 |
| 28 | 58 | 12 | 21 | 1.939916 | 1.940177 | 23 |
| 29 | 57 | 12 | 24 | 1.751068 | 1.751111 | 21 |
| 30 | 55 | 12 | 27 | 1.964570 | 1.964646 | 23 |
| 31 | 48 | 22 | 28 | 1.860901 | 1.865349 | 26 |
| 32 | 61 | 23 | 29 | 0.979568 | 0.979639 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 7884.68 |
| System | 968.96 |
| Elapsed | 9159.84 |
Report data
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