GENERAL INFO
| Title: | /PTaW P01Ta02W03O19-0H-iso-3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116031 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O19PTa2W3 |
| 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: | -5 |
| 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 | 0.58 |
| System | 0.03 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.03 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.30 |
| System | 0.06 |
| 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 | -174.2035 | eV |
| Kinetic Energy | 198.5273 | eV |
| Coulomb (Steric+OrbInt) Energy | -7.6139 | eV |
| XC Energy | -209.3009 | eV |
| Solvation | -35.4095 | eV |
| Total Bonding Energy | -228.0005 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029039 |
| Orthogonalized Fragments: | 0.00027803855790 |
| SCF: | 0.00020531386938 |
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 |
|---|---|---|---|
| 16.97713060 | -0.10012278 | 0.36191527 | 16.98128295 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.80014253 | 25.60118933 | 7.23093212 | -17.82631446 | -3.55542817 | 90.62645699 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.732901 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.244 | 38.421 | 116.807 | 202.472 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 57.048 | 58.826 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 96.038 | 102.000 | |
| G (kJ.mol-1 // kcal.mol-1) | -22002.7 // -5258.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -3.103013 | 2.319718 | 1.854561 |
| O | 2.468291 | 1.187641 | -0.744209 |
| O | 1.223076 | -4.062740 | 0.896787 |
| O | -1.216369 | 0.204549 | 0.428683 |
| O | 1.764689 | 3.980904 | -0.414290 |
| O | -3.688775 | 3.355013 | -0.760470 |
| O | 3.867064 | -0.485416 | 1.310163 |
| O | -0.987293 | -2.469177 | 0.097452 |
| O | 0.577792 | -3.704840 | -1.825662 |
| O | -0.874065 | 2.935068 | -0.242016 |
| O | -3.505772 | 0.471550 | -0.571170 |
| O | 1.088895 | -0.885878 | 0.497475 |
| O | -3.806321 | -2.116428 | 0.829001 |
| O | -2.963836 | -1.994981 | -1.960681 |
| O | 2.594186 | -2.166738 | -0.873051 |
| O | 0.666279 | 2.257412 | -2.378960 |
| O | -0.120758 | -0.362783 | 2.738279 |
| O | 4.685859 | -0.395675 | -1.339685 |
| O | 0.788533 | 1.502201 | 1.209454 |
| W | 0.784994 | -2.855685 | -0.296916 |
| W | 0.904904 | 2.473456 | -0.646182 |
| W | 3.245885 | -0.462313 | -0.330963 |
| Ta | -2.658720 | -1.319520 | -0.312235 |
| Ta | -2.692786 | 2.116360 | 0.109719 |
| P | 0.092461 | 0.088101 | 1.319914 |
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 | -3.103013 | 2.319718 | 1.854561 | 0.3190902E+03 |
| 2 | 2.468291 | 1.187641 | -0.744209 | 0.3188245E+03 |
| 3 | 1.223076 | -4.062740 | 0.896787 | 0.3192543E+03 |
| 4 | -1.216369 | 0.204549 | 0.428683 | 0.3187213E+03 |
| 5 | 1.764689 | 3.980904 | -0.414290 | 0.3192697E+03 |
| 6 | -3.688775 | 3.355013 | -0.760470 | 0.3190672E+03 |
| 7 | 3.867064 | -0.485416 | 1.310163 | 0.3192531E+03 |
| 8 | -0.987293 | -2.469177 | 0.097452 | 0.3188359E+03 |
| 9 | 0.577792 | -3.704840 | -1.825662 | 0.3192334E+03 |
| 10 | -0.874065 | 2.935068 | -0.242016 | 0.3188226E+03 |
| 11 | -3.505772 | 0.471550 | -0.571170 | 0.3188151E+03 |
| 12 | 1.088895 | -0.885878 | 0.497475 | 0.3187239E+03 |
| 13 | -3.806321 | -2.116428 | 0.829001 | 0.3190876E+03 |
| 14 | -2.963836 | -1.994981 | -1.960681 | 0.3190824E+03 |
| 15 | 2.594186 | -2.166738 | -0.873051 | 0.3189187E+03 |
| 16 | 0.666279 | 2.257412 | -2.378960 | 0.3192358E+03 |
| 17 | -0.120758 | -0.362783 | 2.738279 | 0.3189410E+03 |
| 18 | 4.685859 | -0.395675 | -1.339685 | 0.3192315E+03 |
| 19 | 0.788533 | 1.502201 | 1.209454 | 0.3188021E+03 |
| 20 | 0.784994 | -2.855685 | -0.296916 | 0.4361416E+07 |
| 21 | 0.904904 | 2.473456 | -0.646182 | 0.4361416E+07 |
| 22 | 3.245885 | -0.462313 | -0.330963 | 0.4361416E+07 |
| 23 | -2.658720 | -1.319520 | -0.312235 | 0.3882648E+07 |
| 24 | -2.692786 | 2.116360 | 0.109719 | 0.3882648E+07 |
| 25 | 0.092461 | 0.088101 | 1.319914 | 0.2439600E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -3.113867 | 1.236332 | -0.245804 | 0.1363426E+00 | 0.5450211E+00 | 0.1000077E+01 | 0.4566524E+01 | 0.4890522E-01 | 0.1945390E+00 | -0.2528228E+00 | -0.5828375E-01 |
| 28 | -1.770123 | -1.916507 | -0.102643 | 0.9768432E-01 | 0.4355957E+00 | 0.5511292E+00 | 0.3277714E+01 | 0.1003236E-01 | 0.1320892E+00 | -0.1552795E+00 | -0.2319027E-01 |
| 29 | -1.726318 | 2.535277 | -0.077685 | 0.1099375E+00 | 0.4828512E+00 | 0.6925459E+00 | 0.3600610E+01 | 0.3928102E-01 | 0.1529151E+00 | -0.1851175E+00 | -0.3220236E-01 |
| 30 | -0.161906 | -2.633384 | -0.092678 | 0.1746752E+00 | 0.7043950E+00 | 0.1706528E+01 | 0.5339683E+01 | 0.1487390E-01 | 0.2741177E+00 | -0.3721367E+00 | -0.9801900E-01 |
| 31 | 1.021715 | -3.510413 | 0.348300 | 0.2343015E+00 | 0.8330713E+00 | 0.2880505E+01 | 0.7365847E+01 | 0.1166296E-01 | 0.3945234E+00 | -0.5807789E+00 | -0.1862556E+00 |
| 32 | 1.735078 | -2.470337 | -0.588267 | 0.1181585E+00 | 0.4564533E+00 | 0.7008121E+00 | 0.4295285E+01 | 0.5084400E-01 | 0.1577671E+00 | -0.2014208E+00 | -0.4365376E-01 |
| 33 | 0.922438 | -1.824255 | 0.126256 | 0.8498018E-01 | 0.3457920E+00 | 0.3489995E+00 | 0.3273364E+01 | 0.7724640E-01 | 0.1047946E+00 | -0.1231413E+00 | -0.1834663E-01 |
| 35 | -2.823114 | -1.682337 | -1.198989 | 0.2037535E+00 | 0.7553376E+00 | 0.2208612E+01 | 0.6436463E+01 | 0.1967736E-01 | 0.3284605E+00 | -0.4680867E+00 | -0.1396261E+00 |
| 36 | -3.093831 | -0.364625 | -0.438879 | 0.1228257E+00 | 0.4951468E+00 | 0.8096038E+00 | 0.4223714E+01 | 0.3556885E-01 | 0.1696644E+00 | -0.2155421E+00 | -0.4587771E-01 |
| 37 | -0.435240 | 0.128772 | 0.958504 | 0.1890139E+00 | 0.5933188E+00 | 0.1756634E+01 | 0.7230164E+01 | 0.2073154E-01 | 0.2776278E+00 | -0.4069259E+00 | -0.1292981E+00 |
| 38 | 0.005501 | -0.097181 | 1.899029 | 0.2270712E+00 | 0.1008321E+01 | 0.3473438E+01 | 0.5775879E+01 | 0.1690265E-02 | 0.4107175E+00 | -0.5693549E+00 | -0.1586374E+00 |
| 39 | 0.487041 | -0.307780 | 0.985849 | 0.1768242E+00 | 0.4858627E+00 | 0.1346426E+01 | 0.7900762E+01 | 0.3104854E-01 | 0.2409223E+00 | -0.3603790E+00 | -0.1194567E+00 |
| 40 | 2.122720 | -0.660609 | 0.103066 | 0.5186903E-01 | 0.2109025E+00 | 0.1115807E+00 | 0.2357101E+01 | 0.1606410E-01 | 0.5586370E-01 | -0.5900176E-01 | -0.3138063E-02 |
| 44 | -1.912550 | 1.140454 | 0.298921 | 0.4063273E-01 | 0.1756670E+00 | 0.7229878E-01 | 0.1883865E+01 | 0.3477838E-01 | 0.4306669E-01 | -0.4221665E-01 | 0.8500455E-03 |
| 45 | 0.372932 | 0.658905 | 1.264006 | 0.1921012E+00 | 0.6253155E+00 | 0.1878981E+01 | 0.7047969E+01 | 0.4393738E-01 | 0.2878527E+00 | -0.4193766E+00 | -0.1315239E+00 |
| 46 | 1.720681 | 1.781443 | -0.683658 | 0.1117128E+00 | 0.4659590E+00 | 0.6689840E+00 | 0.3832101E+01 | 0.2857248E-01 | 0.1520599E+00 | -0.1876301E+00 | -0.3557015E-01 |
| 47 | -0.048090 | 2.702198 | -0.423387 | 0.1642788E+00 | 0.6561903E+00 | 0.1485928E+01 | 0.5174707E+01 | 0.5683706E-02 | 0.2508481E+00 | -0.3376486E+00 | -0.8680051E-01 |
| 48 | 2.884157 | -1.367816 | -0.609218 | 0.1590401E+00 | 0.5968813E+00 | 0.1311679E+01 | 0.5389760E+01 | 0.5991361E-01 | 0.2335238E+00 | -0.3178273E+00 | -0.8430351E-01 |
| 49 | 3.582765 | -0.474966 | 0.557194 | 0.2334158E+00 | 0.8382175E+00 | 0.2885147E+01 | 0.7274564E+01 | 0.6436000E-03 | 0.3937724E+00 | -0.5779904E+00 | -0.1842180E+00 |
| 50 | -1.892133 | -0.546642 | 0.091437 | 0.6691514E-01 | 0.2966117E+00 | 0.2303091E+00 | 0.2562313E+01 | 0.1008041E+00 | 0.8110246E-01 | -0.8805199E-01 | -0.6949527E-02 |
| 51 | 1.370157 | 3.290299 | -0.522521 | 0.2358245E+00 | 0.8346266E+00 | 0.2906368E+01 | 0.7431946E+01 | 0.1270489E-01 | 0.3975586E+00 | -0.5864606E+00 | -0.1889020E+00 |
| 52 | 2.817274 | 0.416120 | -0.541982 | 0.1669913E+00 | 0.6822132E+00 | 0.1563019E+01 | 0.5115047E+01 | 0.3900227E-01 | 0.2591002E+00 | -0.3476471E+00 | -0.8854691E-01 |
| 53 | -3.277120 | -1.748845 | 0.300450 | 0.2055329E+00 | 0.7533691E+00 | 0.2228471E+01 | 0.6547481E+01 | 0.1525224E-01 | 0.3310894E+00 | -0.4738365E+00 | -0.1427471E+00 |
| 54 | 0.674472 | -3.311936 | -1.125093 | 0.2295225E+00 | 0.8492413E+00 | 0.2847783E+01 | 0.6981638E+01 | 0.2210195E-01 | 0.3885859E+00 | -0.5648614E+00 | -0.1762756E+00 |
| 55 | 4.023089 | -0.427080 | -0.875457 | 0.2297489E+00 | 0.8617928E+00 | 0.2870092E+01 | 0.6891273E+01 | 0.1739936E-01 | 0.3910842E+00 | -0.5667202E+00 | -0.1756360E+00 |
| 56 | -3.228102 | 2.781218 | -0.357298 | 0.2006530E+00 | 0.7595984E+00 | 0.2169044E+01 | 0.6238859E+01 | 0.1807872E-01 | 0.3240592E+00 | -0.4582188E+00 | -0.1341596E+00 |
| 57 | 0.832178 | 1.936888 | 0.314043 | 0.9773249E-01 | 0.3796362E+00 | 0.4539993E+00 | 0.3763950E+01 | 0.1613033E-01 | 0.1228115E+00 | -0.1507140E+00 | -0.2790247E-01 |
| 58 | 0.775831 | 2.352451 | -1.582279 | 0.2292039E+00 | 0.8406177E+00 | 0.2818615E+01 | 0.7036955E+01 | 0.2216781E-01 | 0.3865775E+00 | -0.5630006E+00 | -0.1764231E+00 |
| 59 | -2.915596 | 2.226681 | 1.048030 | 0.2055647E+00 | 0.7514410E+00 | 0.2221902E+01 | 0.6565976E+01 | 0.8675074E-02 | 0.3308212E+00 | -0.4737821E+00 | -0.1429609E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | -0.467323 | -1.160000 | 0.440635 | 0.1422979E-01 | 0.6447747E-01 | 0.3327741E-02 | 0.8930372E+00 | -0.1438788E+01 | 0.1314544E-01 | -0.1017152E-01 | 0.2973923E-02 |
| 34 | 1.989682 | -1.312838 | -0.158240 | 0.3608709E-01 | 0.1543997E+00 | 0.3160732E-01 | 0.1758814E+01 | -0.3654816E+01 | 0.3704829E-01 | -0.3549666E-01 | 0.1551629E-02 |
| 41 | -0.527178 | 1.516365 | 0.246563 | 0.1314859E-01 | 0.5634997E-01 | 0.2341999E-02 | 0.8957454E+00 | -0.1344292E+01 | 0.1149480E-01 | -0.8902100E-02 | 0.2592696E-02 |
| 42 | 1.494124 | 0.542886 | 0.208004 | 0.1302852E-01 | 0.6091094E-01 | 0.2482290E-02 | 0.8160998E+00 | -0.1270192E+01 | 0.1222305E-01 | -0.9218362E-02 | 0.3004686E-02 |
| 43 | -2.305344 | 0.690519 | 0.032019 | 0.2898455E-01 | 0.1169219E+00 | 0.1562943E-01 | 0.1611864E+01 | -0.2205901E+01 | 0.2733957E-01 | -0.2544867E-01 | 0.1890902E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 59 | 1 | 10 | 1.803917 | 1.803993 | 23 |
| 2 | 31 | 2 | 5 | 1.753232 | 1.753301 | 24 |
| 3 | 30 | 2 | 13 | 1.856318 | 1.856693 | 22 |
| 4 | 54 | 2 | 14 | 1.760982 | 1.761011 | 22 |
| 5 | 33 | 2 | 18 | 2.145589 | 2.146579 | 25 |
| 6 | 32 | 2 | 21 | 2.019840 | 2.020685 | 24 |
| 7 | 46 | 3 | 4 | 2.026600 | 2.027185 | 25 |
| 8 | 52 | 3 | 12 | 1.870234 | 1.870664 | 23 |
| 9 | 51 | 4 | 7 | 1.750829 | 1.750907 | 21 |
| 10 | 47 | 4 | 16 | 1.881798 | 1.882265 | 23 |
| 11 | 58 | 4 | 22 | 1.762424 | 1.762465 | 22 |
| 12 | 57 | 4 | 25 | 2.097681 | 2.099097 | 25 |
| 13 | 50 | 6 | 8 | 2.225337 | 2.226791 | 25 |
| 14 | 44 | 6 | 10 | 2.436507 | 2.438095 | 27 |
| 15 | 37 | 6 | 15 | 1.587731 | 1.587812 | 20 |
| 16 | 28 | 8 | 13 | 2.069595 | 2.069864 | 25 |
| 17 | 36 | 8 | 17 | 1.998117 | 1.998603 | 23 |
| 18 | 53 | 8 | 19 | 1.804015 | 1.804069 | 22 |
| 19 | 35 | 8 | 20 | 1.807407 | 1.807429 | 22 |
| 20 | 56 | 9 | 10 | 1.812039 | 1.812062 | 22 |
| 21 | 29 | 10 | 16 | 2.025277 | 2.025563 | 25 |
| 22 | 26 | 10 | 17 | 1.957028 | 1.957309 | 23 |
| 23 | 49 | 11 | 12 | 1.754905 | 1.754943 | 21 |
| 24 | 40 | 12 | 18 | 2.349111 | 2.350080 | 27 |
| 25 | 48 | 12 | 21 | 1.903585 | 1.904063 | 23 |
| 26 | 55 | 12 | 24 | 1.759399 | 1.759409 | 21 |
| 27 | 39 | 15 | 18 | 1.617999 | 1.618132 | 21 |
| 28 | 38 | 15 | 23 | 1.503502 | 1.503515 | 20 |
| 29 | 45 | 15 | 25 | 1.579999 | 1.580227 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 13074.11 |
| System | 505.36 |
| Elapsed | 14022.52 |
Report data
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