GENERAL INFO
| Title: | /PMoW P01Mo04W01O19-0H-iso-33 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115165 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo4O19PW |
| 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 | 0.59 |
| System | 0.02 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.03 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -161.2337 | eV |
| Kinetic Energy | 196.1191 | eV |
| Coulomb (Steric+OrbInt) Energy | -62.3084 | eV |
| XC Energy | -174.1257 | eV |
| Solvation | -12.7763 | eV |
| Total Bonding Energy | -214.3250 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000039374 |
| Orthogonalized Fragments: | 0.00027734525679 |
| SCF: | 0.00013024893333 |
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 |
|---|---|---|---|
| -1.75551102 | -0.52896918 | -1.21669562 | 2.20044895 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12.52569171 | 18.00300059 | 4.09964788 | -29.13583225 | 0.74853139 | 41.66152397 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.776888 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.302 | 37.437 | 112.886 | 196.625 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 57.691 | 59.468 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 95.011 | 100.972 | |
| G (kJ.mol-1 // kcal.mol-1) | -20673.2 // -4941 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.652323 | 2.679455 | 1.702610 |
| O | 2.206881 | 1.307644 | -0.099580 |
| O | 1.186373 | -3.561578 | 1.691903 |
| O | -1.396065 | -0.825468 | 1.378040 |
| O | 1.499113 | 3.986028 | 0.594727 |
| O | -3.756805 | 3.145678 | -0.785460 |
| O | 4.223334 | -0.629084 | 0.165125 |
| O | -0.987986 | -2.892941 | -0.231148 |
| O | 0.934199 | -4.900949 | -0.717149 |
| O | -0.966020 | 3.260495 | -0.748688 |
| O | -2.898545 | 0.509110 | -0.331564 |
| O | 0.914491 | -0.905676 | 0.443205 |
| O | -3.757705 | -2.208522 | -0.251964 |
| O | -1.911100 | -1.224108 | -2.148069 |
| O | 2.261929 | -2.415222 | -0.894579 |
| O | 1.419129 | 3.099860 | -2.066510 |
| O | 0.513403 | 0.226257 | 2.767513 |
| O | 2.962048 | -0.175481 | -2.322715 |
| O | -0.349833 | 1.300156 | 0.550118 |
| Mo | 0.833951 | -3.319243 | 0.004904 |
| Mo | 0.920846 | 2.721560 | -0.442207 |
| Mo | -2.253757 | -1.370127 | -0.447065 |
| Mo | -2.449595 | 2.312192 | 0.013250 |
| W | 2.675956 | -0.487440 | -0.627007 |
| P | -0.036719 | -0.022796 | 1.397311 |
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 | -2.652323 | 2.679455 | 1.702610 | 0.3194188E+03 |
| 2 | 2.206881 | 1.307644 | -0.099580 | 0.3188863E+03 |
| 3 | 1.186373 | -3.561578 | 1.691903 | 0.3194203E+03 |
| 4 | -1.396065 | -0.825468 | 1.378040 | 0.3188622E+03 |
| 5 | 1.499113 | 3.986028 | 0.594727 | 0.3194468E+03 |
| 6 | -3.756805 | 3.145678 | -0.785460 | 0.3194069E+03 |
| 7 | 4.223334 | -0.629084 | 0.165125 | 0.3193150E+03 |
| 8 | -0.987986 | -2.892941 | -0.231148 | 0.3189554E+03 |
| 9 | 0.934199 | -4.900949 | -0.717149 | 0.3194102E+03 |
| 10 | -0.966020 | 3.260495 | -0.748688 | 0.3190383E+03 |
| 11 | -2.898545 | 0.509110 | -0.331564 | 0.3189472E+03 |
| 12 | 0.914491 | -0.905676 | 0.443205 | 0.3187315E+03 |
| 13 | -3.757705 | -2.208522 | -0.251964 | 0.3194617E+03 |
| 14 | -1.911100 | -1.224108 | -2.148069 | 0.3194427E+03 |
| 15 | 2.261929 | -2.415222 | -0.894579 | 0.3189805E+03 |
| 16 | 1.419129 | 3.099860 | -2.066510 | 0.3194397E+03 |
| 17 | 0.513403 | 0.226257 | 2.767513 | 0.3189834E+03 |
| 18 | 2.962048 | -0.175481 | -2.322715 | 0.3193103E+03 |
| 19 | -0.349833 | 1.300156 | 0.550118 | 0.3187509E+03 |
| 20 | 0.833951 | -3.319243 | 0.004904 | 0.1240651E+06 |
| 21 | 0.920846 | 2.721560 | -0.442207 | 0.1240648E+06 |
| 22 | -2.253757 | -1.370127 | -0.447065 | 0.1240647E+06 |
| 23 | -2.449595 | 2.312192 | 0.013250 | 0.1240651E+06 |
| 24 | 2.675956 | -0.487440 | -0.627007 | 0.4361415E+07 |
| 25 | -0.036719 | -0.022796 | 1.397311 | 0.2439604E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -1.654854 | 2.800537 | -0.379137 | 0.1437992E+00 | 0.5377574E+00 | 0.1041436E+01 | 0.5057715E+01 | 0.5901019E-01 | 0.2029522E+00 | -0.2714651E+00 | -0.6851288E-01 |
| 27 | 0.888019 | -4.164429 | -0.380394 | 0.2246431E+00 | 0.8222139E+00 | 0.2680390E+01 | 0.6957450E+01 | 0.1606396E-01 | 0.3753903E+00 | -0.5452272E+00 | -0.1698369E+00 |
| 28 | 1.022935 | -3.449616 | 0.908310 | 0.2264673E+00 | 0.7974206E+00 | 0.2662697E+01 | 0.7271126E+01 | 0.2820924E-02 | 0.3744928E+00 | -0.5496305E+00 | -0.1751377E+00 |
| 30 | 1.583960 | 1.961253 | -0.269950 | 0.1313502E+00 | 0.5364209E+00 | 0.9233318E+00 | 0.4360056E+01 | 0.1450603E-01 | 0.1868545E+00 | -0.2396038E+00 | -0.5274930E-01 |
| 31 | 2.437252 | -1.505075 | -0.751157 | 0.1272602E+00 | 0.4899042E+00 | 0.8260118E+00 | 0.4528871E+01 | 0.5182231E-01 | 0.1740971E+00 | -0.2257181E+00 | -0.5162102E-01 |
| 32 | 2.829222 | -0.319354 | -1.545848 | 0.2378573E+00 | 0.8683295E+00 | 0.3046354E+01 | 0.7246405E+01 | 0.2911942E-01 | 0.4068994E+00 | -0.5967164E+00 | -0.1898170E+00 |
| 33 | 2.406948 | 0.463810 | -0.352339 | 0.1441777E+00 | 0.5925317E+00 | 0.1152005E+01 | 0.4610327E+01 | 0.1527452E-01 | 0.2125788E+00 | -0.2770247E+00 | -0.6444588E-01 |
| 35 | -1.372827 | 1.770967 | 0.296084 | 0.4440682E-01 | 0.1861066E+00 | 0.8220679E-01 | 0.2061899E+01 | 0.3457060E-01 | 0.4700665E-01 | -0.4748664E-01 | -0.4799933E-03 |
| 36 | -2.066895 | -1.289955 | -1.356866 | 0.2260632E+00 | 0.8133444E+00 | 0.2699506E+01 | 0.7107579E+01 | 0.3433381E-01 | 0.3764287E+00 | -0.5495212E+00 | -0.1730926E+00 |
| 38 | -2.572241 | -0.375859 | -0.373749 | 0.1162165E+00 | 0.4745924E+00 | 0.7079821E+00 | 0.4018573E+01 | 0.1683129E-01 | 0.1585647E+00 | -0.1984814E+00 | -0.3991663E-01 |
| 39 | -1.780252 | -1.070746 | 0.490367 | 0.9502409E-01 | 0.3632371E+00 | 0.4183192E+00 | 0.3753869E+01 | 0.1136939E-01 | 0.1173539E+00 | -0.1438985E+00 | -0.2654460E-01 |
| 41 | -0.079269 | 2.982797 | -0.587698 | 0.1218157E+00 | 0.4574426E+00 | 0.7278323E+00 | 0.4509366E+01 | 0.5657539E-01 | 0.1621894E+00 | -0.2100182E+00 | -0.4782878E-01 |
| 43 | 0.862500 | -2.073482 | 0.236537 | 0.3853011E-01 | 0.1603805E+00 | 0.5790465E-01 | 0.1888551E+01 | 0.8812777E-01 | 0.3935036E-01 | -0.3860560E-01 | 0.7447607E-03 |
| 44 | 1.582995 | -2.826367 | -0.459910 | 0.1446846E+00 | 0.5460937E+00 | 0.1060973E+01 | 0.5031718E+01 | 0.5787057E-01 | 0.2055069E+00 | -0.2744903E+00 | -0.6898343E-01 |
| 45 | -0.125334 | -3.076418 | -0.119120 | 0.1512397E+00 | 0.6085738E+00 | 0.1230912E+01 | 0.4861196E+01 | 0.3853260E-01 | 0.2246955E+00 | -0.2972475E+00 | -0.7255203E-01 |
| 46 | 0.280967 | 1.966155 | 0.081105 | 0.7995245E-01 | 0.3224192E+00 | 0.3011219E+00 | 0.3171358E+01 | 0.7624076E-01 | 0.9634098E-01 | -0.1120772E+00 | -0.1573618E-01 |
| 47 | -3.059712 | -1.819460 | -0.343580 | 0.2308974E+00 | 0.8030170E+00 | 0.2745784E+01 | 0.7457391E+01 | 0.2338416E-01 | 0.3833533E+00 | -0.5659524E+00 | -0.1825991E+00 |
| 48 | -1.571978 | -2.155515 | -0.323246 | 0.1157561E+00 | 0.4726014E+00 | 0.7019105E+00 | 0.4008892E+01 | 0.1262953E-01 | 0.1577089E+00 | -0.1972675E+00 | -0.3955855E-01 |
| 49 | 3.514899 | -0.564267 | -0.198367 | 0.2401045E+00 | 0.8590424E+00 | 0.3054460E+01 | 0.7440449E+01 | 0.2248655E-01 | 0.4094929E+00 | -0.6042253E+00 | -0.1947323E+00 |
| 50 | 0.352327 | -0.368305 | 1.009633 | 0.1789471E+00 | 0.5130664E+00 | 0.1437160E+01 | 0.7632159E+01 | 0.2543668E-01 | 0.2486696E+00 | -0.3690726E+00 | -0.1204030E+00 |
| 51 | 0.189378 | 0.079239 | 1.957277 | 0.2298626E+00 | 0.1046625E+01 | 0.3635545E+01 | 0.5678968E+01 | 0.3118319E-02 | 0.4220936E+00 | -0.5825310E+00 | -0.1604374E+00 |
| 52 | 1.750898 | -0.682094 | -0.056030 | 0.9397862E-01 | 0.3828286E+00 | 0.4376477E+00 | 0.3496691E+01 | 0.9573007E-01 | 0.1195812E+00 | -0.1434552E+00 | -0.2387400E-01 |
| 53 | -0.585839 | -0.346901 | 1.377546 | 0.1930095E+00 | 0.6284682E+00 | 0.1900716E+01 | 0.7067966E+01 | 0.4334848E-01 | 0.2898277E+00 | -0.4225384E+00 | -0.1327106E+00 |
| 54 | -2.670150 | 1.354030 | -0.164941 | 0.1494444E+00 | 0.6045037E+00 | 0.1204989E+01 | 0.4797483E+01 | 0.3888789E-01 | 0.2215879E+00 | -0.2920500E+00 | -0.7046202E-01 |
| 55 | -2.558410 | 2.509380 | 0.917905 | 0.2263137E+00 | 0.7962329E+00 | 0.2658254E+01 | 0.7273742E+01 | 0.3168210E-02 | 0.3740218E+00 | -0.5489854E+00 | -0.1749636E+00 |
| 56 | -0.154194 | 0.509761 | 1.051478 | 0.1828168E+00 | 0.5423906E+00 | 0.1552163E+01 | 0.7481603E+01 | 0.2634096E-01 | 0.2594797E+00 | -0.3833618E+00 | -0.1238821E+00 |
| 57 | 1.184970 | 2.921808 | -1.312937 | 0.2258853E+00 | 0.8254608E+00 | 0.2727516E+01 | 0.6994071E+01 | 0.3358710E-01 | 0.3781323E+00 | -0.5498994E+00 | -0.1717671E+00 |
| 58 | 1.230725 | 3.399586 | 0.112601 | 0.2298148E+00 | 0.8041698E+00 | 0.2733545E+01 | 0.7388599E+01 | 0.1894331E-01 | 0.3815986E+00 | -0.5621548E+00 | -0.1805562E+00 |
| 59 | -3.147228 | 2.757873 | -0.413462 | 0.2231719E+00 | 0.8260145E+00 | 0.2665476E+01 | 0.6850010E+01 | 0.1766926E-01 | 0.3734277E+00 | -0.5403519E+00 | -0.1669241E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | 1.030958 | 0.639208 | 0.372721 | 0.1509971E-01 | 0.7024673E-01 | 0.3808671E-02 | 0.9049019E+00 | -0.1399483E+01 | 0.1435639E-01 | -0.1115109E-01 | 0.3205294E-02 |
| 34 | -1.558921 | 0.400481 | 0.381213 | 0.1242591E-01 | 0.5618606E-01 | 0.2179947E-02 | 0.8175826E+00 | -0.1297304E+01 | 0.1127837E-01 | -0.8510233E-02 | 0.2768140E-02 |
| 37 | -0.427630 | -1.584688 | 0.346541 | 0.1228548E-01 | 0.5422132E-01 | 0.2038858E-02 | 0.8313104E+00 | -0.1296983E+01 | 0.1091500E-01 | -0.8274673E-02 | 0.2640329E-02 |
| 40 | -0.980788 | 2.182742 | -0.011399 | 0.3241314E-01 | 0.1379555E+00 | 0.2257161E-01 | 0.1645923E+01 | -0.2408886E+01 | 0.3245358E-01 | -0.3041829E-01 | 0.2035287E-02 |
| 42 | 1.307007 | -1.959630 | -0.072089 | 0.3121657E-01 | 0.1315667E+00 | 0.1900592E-01 | 0.1620974E+01 | -0.2047443E+01 | 0.3081387E-01 | -0.2873607E-01 | 0.2077801E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 55 | 1 | 10 | 1.740666 | 1.740714 | 21 |
| 2 | 28 | 2 | 5 | 1.740372 | 1.740420 | 21 |
| 3 | 45 | 2 | 13 | 1.885977 | 1.886465 | 23 |
| 4 | 27 | 2 | 14 | 1.741609 | 1.741636 | 21 |
| 5 | 43 | 2 | 18 | 2.454364 | 2.455155 | 27 |
| 6 | 44 | 2 | 21 | 1.914535 | 1.915068 | 23 |
| 7 | 30 | 3 | 4 | 1.941762 | 1.942495 | 23 |
| 8 | 33 | 3 | 12 | 1.928869 | 1.929442 | 23 |
| 9 | 58 | 4 | 7 | 1.734504 | 1.734555 | 21 |
| 10 | 41 | 4 | 16 | 1.986113 | 1.987269 | 24 |
| 11 | 57 | 4 | 22 | 1.740619 | 1.740659 | 21 |
| 12 | 46 | 4 | 25 | 2.149354 | 2.150729 | 25 |
| 13 | 39 | 6 | 8 | 2.088851 | 2.090419 | 25 |
| 14 | 53 | 6 | 15 | 1.578757 | 1.579114 | 21 |
| 15 | 48 | 8 | 13 | 1.991924 | 1.992765 | 23 |
| 16 | 38 | 8 | 17 | 1.990132 | 1.990990 | 23 |
| 17 | 47 | 8 | 19 | 1.732867 | 1.732948 | 22 |
| 18 | 36 | 8 | 20 | 1.741307 | 1.741352 | 21 |
| 19 | 59 | 9 | 10 | 1.743972 | 1.743991 | 21 |
| 20 | 26 | 10 | 16 | 1.918547 | 1.919113 | 23 |
| 21 | 54 | 10 | 17 | 1.889856 | 1.890355 | 23 |
| 22 | 35 | 10 | 25 | 2.391953 | 2.393037 | 27 |
| 23 | 49 | 11 | 12 | 1.744109 | 1.744139 | 21 |
| 24 | 52 | 12 | 18 | 2.103101 | 2.104232 | 25 |
| 25 | 31 | 12 | 21 | 1.989814 | 1.990784 | 23 |
| 26 | 32 | 12 | 24 | 1.747739 | 1.747751 | 21 |
| 27 | 50 | 15 | 18 | 1.610775 | 1.611055 | 21 |
| 28 | 51 | 15 | 23 | 1.497370 | 1.497385 | 21 |
| 29 | 56 | 15 | 25 | 1.601867 | 1.602067 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 10909.93 |
| System | 467.38 |
| Elapsed | 11778.48 |
Report data
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