GENERAL INFO
| Title: | /PMo P01Mo06O22-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114998 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo6O22P |
| 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 | 0.55 |
| System | 0.02 |
| Elapsed | 0.60 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.67 |
| System | 0.02 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -179.8400 | eV |
| Kinetic Energy | 227.9786 | eV |
| Coulomb (Steric+OrbInt) Energy | -90.3488 | eV |
| XC Energy | -191.3466 | eV |
| Solvation | -12.1936 | eV |
| Total Bonding Energy | -245.7504 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000049023 |
| Orthogonalized Fragments: | 0.00026965324835 |
| SCF: | 0.00011741608850 |
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 |
|---|---|---|---|
| -1.58623670 | -2.77082604 | -0.61199541 | 3.25087099 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.60499571 | -25.56360060 | -33.35433292 | 10.22745834 | 31.49211894 | -12.83245405 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.038302 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.492 | 38.292 | 135.141 | 219.925 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 66.755 | 68.533 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 110.894 | 116.855 | |
| G (kJ.mol-1 // kcal.mol-1) | -23696.4 // -5663.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.286444 | -2.373344 | 2.682165 |
| Mo | 0.190247 | 2.127482 | -2.676604 |
| Mo | 2.551580 | 2.319044 | -0.236908 |
| Mo | -1.558487 | -2.531064 | -0.849770 |
| Mo | -2.832853 | 0.477755 | -1.794038 |
| Mo | 2.379900 | -0.261707 | 2.383988 |
| O | 1.546170 | -2.010393 | 2.954005 |
| O | 0.560010 | 0.676678 | -3.549954 |
| O | -3.392384 | 0.562327 | -3.441765 |
| O | 4.042523 | 1.630587 | -0.795341 |
| O | -2.912750 | -1.479865 | -1.722741 |
| O | -0.097062 | -2.507820 | -1.776395 |
| O | 0.521058 | -0.470117 | 1.347683 |
| O | -1.343327 | -0.235994 | -0.304431 |
| O | 0.735213 | 1.194025 | -0.580058 |
| O | -0.917315 | 1.709205 | 1.365821 |
| O | -2.263971 | -4.090847 | -1.157773 |
| O | -4.130580 | 1.069916 | -0.814720 |
| O | 2.373410 | 1.434693 | 1.478753 |
| O | 1.798608 | 2.894290 | -1.976792 |
| O | -0.158077 | 3.323913 | -3.891410 |
| O | -1.559368 | 1.936897 | -1.891815 |
| O | -1.261649 | -1.284225 | 3.617897 |
| O | 2.659881 | 0.317712 | 3.998732 |
| O | -1.152420 | -2.730852 | 1.009135 |
| O | 2.889150 | 3.913779 | 0.368740 |
| O | -0.433791 | -3.917045 | 3.470031 |
| O | 3.855421 | -0.944362 | 1.778561 |
| P | -0.297293 | 0.635942 | 0.525424 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 34 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.286444 | -2.373344 | 2.682165 | 0.1240650E+06 |
| 2 | 0.190247 | 2.127482 | -2.676604 | 0.1240651E+06 |
| 3 | 2.551580 | 2.319044 | -0.236908 | 0.1240649E+06 |
| 4 | -1.558487 | -2.531064 | -0.849770 | 0.1240650E+06 |
| 5 | -2.832853 | 0.477755 | -1.794038 | 0.1240649E+06 |
| 6 | 2.379900 | -0.261707 | 2.383988 | 0.1240648E+06 |
| 7 | 1.546170 | -2.010393 | 2.954005 | 0.3190586E+03 |
| 8 | 0.560010 | 0.676678 | -3.549954 | 0.3194612E+03 |
| 9 | -3.392384 | 0.562327 | -3.441765 | 0.3194387E+03 |
| 10 | 4.042523 | 1.630587 | -0.795341 | 0.3194556E+03 |
| 11 | -2.912750 | -1.479865 | -1.722741 | 0.3190481E+03 |
| 12 | -0.097062 | -2.507820 | -1.776395 | 0.3194698E+03 |
| 13 | 0.521058 | -0.470117 | 1.347683 | 0.3187800E+03 |
| 14 | -1.343327 | -0.235994 | -0.304431 | 0.3187533E+03 |
| 15 | 0.735213 | 1.194025 | -0.580058 | 0.3187776E+03 |
| 16 | -0.917315 | 1.709205 | 1.365821 | 0.3189824E+03 |
| 17 | -2.263971 | -4.090847 | -1.157773 | 0.3194371E+03 |
| 18 | -4.130580 | 1.069916 | -0.814720 | 0.3194655E+03 |
| 19 | 2.373410 | 1.434693 | 1.478753 | 0.3189484E+03 |
| 20 | 1.798608 | 2.894290 | -1.976792 | 0.3190503E+03 |
| 21 | -0.158077 | 3.323913 | -3.891410 | 0.3194314E+03 |
| 22 | -1.559368 | 1.936897 | -1.891815 | 0.3189779E+03 |
| 23 | -1.261649 | -1.284225 | 3.617897 | 0.3194448E+03 |
| 24 | 2.659881 | 0.317712 | 3.998732 | 0.3194446E+03 |
| 25 | -1.152420 | -2.730852 | 1.009135 | 0.3188901E+03 |
| 26 | 2.889150 | 3.913779 | 0.368740 | 0.3194396E+03 |
| 27 | -0.433791 | -3.917045 | 3.470031 | 0.3194274E+03 |
| 28 | 3.855421 | -0.944362 | 1.778561 | 0.3194573E+03 |
| 29 | -0.297293 | 0.635942 | 0.525424 | 0.2439647E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -1.936506 | -3.364136 | -1.014695 | 0.2259316E+00 | 0.8388643E+00 | 0.2747156E+01 | 0.6884669E+01 | 0.2110575E-01 | 0.3804484E+00 | -0.5511806E+00 | -0.1707323E+00 |
| 31 | -0.365231 | -3.198180 | 3.103686 | 0.2260267E+00 | 0.8273766E+00 | 0.2718500E+01 | 0.6985155E+01 | 0.1624615E-01 | 0.3787025E+00 | -0.5505609E+00 | -0.1718584E+00 |
| 32 | 0.680793 | -2.166410 | 2.816533 | 0.1551916E+00 | 0.5784028E+00 | 0.1227807E+01 | 0.5339447E+01 | 0.5694439E-01 | 0.2250818E+00 | -0.3055628E+00 | -0.8048107E-01 |
| 34 | 1.037682 | 2.521376 | -2.291440 | 0.1457823E+00 | 0.5399110E+00 | 0.1065424E+01 | 0.5153854E+01 | 0.6383130E-01 | 0.2059278E+00 | -0.2768778E+00 | -0.7095002E-01 |
| 35 | 1.916781 | -1.170175 | 2.672015 | 0.1119158E+00 | 0.4272804E+00 | 0.6132351E+00 | 0.4191659E+01 | 0.4493578E-01 | 0.1458390E+00 | -0.1848578E+00 | -0.3901887E-01 |
| 36 | 2.367951 | 0.623585 | 1.887855 | 0.1374391E+00 | 0.5658020E+00 | 0.1029203E+01 | 0.4457922E+01 | 0.9530023E-02 | 0.1993962E+00 | -0.2573419E+00 | -0.5794571E-01 |
| 37 | -2.046852 | 0.132265 | -1.020077 | 0.6746225E-01 | 0.2715046E+00 | 0.2050048E+00 | 0.2837510E+01 | 0.5002655E-01 | 0.7735063E-01 | -0.8682512E-01 | -0.9474492E-02 |
| 38 | -0.731354 | 2.011549 | -2.264151 | 0.1373826E+00 | 0.5455899E+00 | 0.9906192E+00 | 0.4619904E+01 | 0.1309330E-01 | 0.1959555E+00 | -0.2555136E+00 | -0.5955806E-01 |
| 39 | -2.145911 | 1.233189 | -1.849133 | 0.1331939E+00 | 0.5285654E+00 | 0.9263049E+00 | 0.4528851E+01 | 0.1190831E-01 | 0.1878357E+00 | -0.2435300E+00 | -0.5569431E-01 |
| 40 | -0.775556 | -2.519615 | -1.346980 | 0.2321230E+00 | 0.8128575E+00 | 0.2803726E+01 | 0.7432400E+01 | 0.1259525E-02 | 0.3872047E+00 | -0.5711950E+00 | -0.1839903E+00 |
| 41 | -0.735533 | -2.551824 | 1.792714 | 0.1371869E+00 | 0.5766138E+00 | 0.1045903E+01 | 0.4360964E+01 | 0.6850445E-02 | 0.2008770E+00 | -0.2576005E+00 | -0.5672352E-01 |
| 43 | 0.115276 | -1.385659 | 1.990589 | 0.3809882E-01 | 0.1563241E+00 | 0.5555423E-01 | 0.1901545E+01 | 0.9887444E-01 | 0.3843973E-01 | -0.3779844E-01 | 0.6412895E-03 |
| 44 | 0.039715 | 0.196304 | 0.857857 | 0.1832370E+00 | 0.5292441E+00 | 0.1534270E+01 | 0.7696842E+01 | 0.2797619E-01 | 0.2579369E+00 | -0.3835627E+00 | -0.1256258E+00 |
| 45 | 0.122266 | 0.861963 | 0.084651 | 0.1796258E+00 | 0.4993712E+00 | 0.1411621E+01 | 0.7891098E+01 | 0.2480732E-01 | 0.2474197E+00 | -0.3699965E+00 | -0.1225769E+00 |
| 47 | 1.411843 | -0.341934 | 1.839738 | 0.8275470E-01 | 0.3251206E+00 | 0.3156544E+00 | 0.3330861E+01 | 0.8427837E-01 | 0.9930890E-01 | -0.1173377E+00 | -0.1802876E-01 |
| 49 | 3.170041 | -0.628351 | 2.059272 | 0.2295646E+00 | 0.8154716E+00 | 0.2765817E+01 | 0.7272982E+01 | 0.2712093E-01 | 0.3830332E+00 | -0.5621985E+00 | -0.1791653E+00 |
| 50 | -3.529503 | 0.795068 | -1.270367 | 0.2323197E+00 | 0.8050728E+00 | 0.2777568E+01 | 0.7514866E+01 | 0.7363958E-02 | 0.3862627E+00 | -0.5712573E+00 | -0.1849945E+00 |
| 52 | -1.427825 | -1.346329 | -0.555160 | 0.4695950E-01 | 0.1937844E+00 | 0.9251462E-01 | 0.2173536E+01 | 0.2029005E-01 | 0.4984729E-01 | -0.5124848E-01 | -0.1401190E-02 |
| 53 | 0.446117 | 1.648022 | -1.583792 | 0.4884801E-01 | 0.1991031E+00 | 0.9933809E-01 | 0.2259158E+01 | 0.2637761E-01 | 0.5192574E-01 | -0.5407570E-01 | -0.2149962E-02 |
| 54 | 0.004384 | 2.767798 | -3.325076 | 0.2254824E+00 | 0.8359229E+00 | 0.2734116E+01 | 0.6886018E+01 | 0.2114472E-01 | 0.3791613E+00 | -0.5493419E+00 | -0.1701806E+00 |
| 55 | 1.600685 | 1.736383 | -0.386634 | 0.7830311E-01 | 0.3050103E+00 | 0.2763151E+00 | 0.3237901E+01 | 0.7039725E-01 | 0.9198478E-01 | -0.1077170E+00 | -0.1573219E-01 |
| 57 | -1.339000 | -2.624020 | 0.132197 | 0.1387808E+00 | 0.5821057E+00 | 0.1071894E+01 | 0.4403796E+01 | 0.3196838E-02 | 0.2038291E+00 | -0.2621317E+00 | -0.5830263E-01 |
| 58 | 2.135025 | 2.603405 | -1.148616 | 0.1230936E+00 | 0.4681597E+00 | 0.7551849E+00 | 0.4483442E+01 | 0.5708134E-01 | 0.1654836E+00 | -0.2139272E+00 | -0.4844364E-01 |
| 59 | 2.730032 | 3.173266 | 0.087413 | 0.2270365E+00 | 0.8157281E+00 | 0.2717873E+01 | 0.7137734E+01 | 0.3239320E-01 | 0.3785568E+00 | -0.5531816E+00 | -0.1746248E+00 |
| 60 | -2.851351 | -0.552957 | -1.745206 | 0.1297352E+00 | 0.4837705E+00 | 0.8329336E+00 | 0.4735909E+01 | 0.5291080E-01 | 0.1760906E+00 | -0.2312386E+00 | -0.5514800E-01 |
| 61 | 2.528106 | 0.048134 | 3.249195 | 0.2275956E+00 | 0.8130188E+00 | 0.2721739E+01 | 0.7190938E+01 | 0.3050819E-01 | 0.3791018E+00 | -0.5549489E+00 | -0.1758471E+00 |
| 62 | -3.129271 | 0.520691 | -2.676252 | 0.2246784E+00 | 0.8378714E+00 | 0.2730249E+01 | 0.6829223E+01 | 0.2886478E-01 | 0.3780623E+00 | -0.5466568E+00 | -0.1685945E+00 |
| 63 | 2.448816 | 1.835576 | 0.657783 | 0.1322791E+00 | 0.5426555E+00 | 0.9453202E+00 | 0.4360882E+01 | 0.1556175E-01 | 0.1890449E+00 | -0.2424260E+00 | -0.5338107E-01 |
| 64 | -0.550390 | 1.075221 | 0.868779 | 0.2299896E+00 | 0.1050687E+01 | 0.3640435E+01 | 0.5662218E+01 | 0.5932911E-02 | 0.4229987E+00 | -0.5833256E+00 | -0.1603269E+00 |
| 65 | 0.388929 | 1.351007 | -3.145655 | 0.2304227E+00 | 0.8118635E+00 | 0.2771531E+01 | 0.7350876E+01 | 0.8111662E-03 | 0.3839734E+00 | -0.5649809E+00 | -0.1810075E+00 |
| 66 | -2.265789 | -1.958984 | -1.299922 | 0.1417290E+00 | 0.5313594E+00 | 0.1013263E+01 | 0.4996390E+01 | 0.5126637E-01 | 0.1991798E+00 | -0.2655198E+00 | -0.6633998E-01 |
| 67 | -0.715966 | 0.285500 | 0.184854 | 0.1862150E+00 | 0.5578877E+00 | 0.1640621E+01 | 0.7500508E+01 | 0.3555052E-01 | 0.2673330E+00 | -0.3951941E+00 | -0.1278611E+00 |
| 68 | 3.350494 | 1.950277 | -0.536497 | 0.2297658E+00 | 0.8111626E+00 | 0.2756621E+01 | 0.7322301E+01 | 0.2195592E-01 | 0.3826761E+00 | -0.5625616E+00 | -0.1798855E+00 |
| 69 | -0.808636 | -1.790461 | 3.184326 | 0.2290738E+00 | 0.8057028E+00 | 0.2728172E+01 | 0.7334953E+01 | 0.2738298E-02 | 0.3805252E+00 | -0.5596246E+00 | -0.1790994E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | 1.035906 | 2.004364 | -1.441314 | 0.3334525E-01 | 0.1403540E+00 | 0.2482255E-01 | 0.1696076E+01 | -0.2843293E+01 | 0.3331112E-01 | -0.3153374E-01 | 0.1777375E-02 |
| 42 | -0.680807 | -1.265115 | 0.716800 | 0.9617812E-02 | 0.4342780E-01 | 0.1327624E-02 | 0.6901960E+00 | -0.1319022E+01 | 0.8486871E-02 | -0.6116792E-02 | 0.2370080E-02 |
| 46 | 0.663148 | -1.380413 | 2.174208 | 0.3058616E-01 | 0.1280637E+00 | 0.1898618E-01 | 0.1609640E+01 | -0.2282102E+01 | 0.2993297E-01 | -0.2785001E-01 | 0.2082957E-02 |
| 48 | 1.199685 | 0.886871 | 0.891521 | 0.1539175E-01 | 0.6860448E-01 | 0.3955450E-02 | 0.9566229E+00 | -0.1493569E+01 | 0.1416860E-01 | -0.1118609E-01 | 0.2982514E-02 |
| 51 | -1.962194 | -1.072542 | -0.938774 | 0.3203056E-01 | 0.1365474E+00 | 0.2354683E-01 | 0.1630312E+01 | -0.2960338E+01 | 0.3203352E-01 | -0.2993019E-01 | 0.2103330E-02 |
| 56 | -0.803202 | 1.160621 | -0.915231 | 0.1348217E-01 | 0.5984051E-01 | 0.2947777E-02 | 0.8794627E+00 | -0.1462889E+01 | 0.1216623E-01 | -0.9372334E-02 | 0.2793897E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 32 | 1 | 2 | 1.887884 | 1.888355 | 23 |
| 2 | 43 | 1 | 13 | 2.460727 | 2.461642 | 29 |
| 3 | 69 | 1 | 24 | 1.735742 | 1.735798 | 21 |
| 4 | 41 | 1 | 26 | 1.917486 | 1.917848 | 26 |
| 5 | 31 | 1 | 28 | 1.739384 | 1.739415 | 21 |
| 6 | 35 | 2 | 11 | 2.019387 | 2.020487 | 25 |
| 7 | 65 | 3 | 4 | 1.733291 | 1.733351 | 21 |
| 8 | 53 | 3 | 15 | 2.358778 | 2.360262 | 27 |
| 9 | 34 | 3 | 21 | 1.914303 | 1.914859 | 23 |
| 10 | 54 | 3 | 22 | 1.740267 | 1.740282 | 21 |
| 11 | 38 | 3 | 23 | 1.927010 | 1.927434 | 23 |
| 12 | 62 | 5 | 9 | 1.742192 | 1.742230 | 21 |
| 13 | 68 | 6 | 7 | 1.734569 | 1.734607 | 21 |
| 14 | 55 | 6 | 15 | 2.163934 | 2.165345 | 25 |
| 15 | 63 | 6 | 20 | 1.938379 | 1.939094 | 23 |
| 16 | 58 | 6 | 21 | 1.981179 | 1.982248 | 23 |
| 17 | 59 | 6 | 27 | 1.738949 | 1.738968 | 20 |
| 18 | 66 | 8 | 10 | 1.923831 | 1.924528 | 23 |
| 19 | 40 | 8 | 12 | 1.730588 | 1.730651 | 21 |
| 20 | 52 | 8 | 14 | 2.368762 | 2.370074 | 27 |
| 21 | 30 | 8 | 18 | 1.739395 | 1.739412 | 21 |
| 22 | 57 | 8 | 26 | 1.913200 | 1.913514 | 23 |
| 23 | 60 | 9 | 10 | 1.960547 | 1.961508 | 23 |
| 24 | 37 | 9 | 14 | 2.224197 | 2.225743 | 25 |
| 25 | 50 | 9 | 19 | 1.730264 | 1.730345 | 21 |
| 26 | 39 | 9 | 23 | 1.939180 | 1.939824 | 23 |
| 27 | 47 | 11 | 13 | 2.138377 | 2.139626 | 25 |
| 28 | 36 | 11 | 20 | 1.922827 | 1.923573 | 25 |
| 29 | 61 | 11 | 25 | 1.738251 | 1.738279 | 21 |
| 30 | 49 | 11 | 29 | 1.734855 | 1.734886 | 21 |
| 31 | 44 | 13 | 17 | 1.602864 | 1.603050 | 21 |
| 32 | 67 | 14 | 17 | 1.594716 | 1.594813 | 20 |
| 33 | 45 | 15 | 17 | 1.612333 | 1.612412 | 21 |
| 34 | 64 | 16 | 17 | 1.497527 | 1.497535 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 6526.24 |
| System | 771.16 |
| Elapsed | 7540.29 |
Report data
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