GENERAL INFO
| Title: | /PMoW P01Mo00W03O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115203 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O13PW3 |
| 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: | -1 |
| 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 | 0.36 |
| System | 0.01 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.04 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -130.1528 | eV |
| Kinetic Energy | 127.9858 | eV |
| Coulomb (Steric+OrbInt) Energy | -14.0849 | eV |
| XC Energy | -130.5972 | eV |
| Solvation | -2.4350 | eV |
| Total Bonding Energy | -149.2842 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020101 |
| Orthogonalized Fragments: | 0.00023092050780 |
| SCF: | 0.00017135642554 |
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 |
|---|---|---|---|
| 1.38825908 | 0.18495556 | 1.82996908 | 2.30439985 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.22816295 | -2.10884755 | 6.49590234 | 6.18304342 | -6.09579599 | 2.04511954 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.798448 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.889 | 35.266 | 75.955 | 157.111 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 53.376 | 55.153 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 65.873 | 71.834 | |
| G (kJ.mol-1 // kcal.mol-1) | -14366.5 // -3433.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.852533 | 0.149744 | -1.362856 |
| O | 1.062577 | 1.515252 | -1.559467 |
| O | 0.843250 | -1.720021 | -1.444928 |
| O | -1.548387 | -2.439765 | 0.345976 |
| O | 3.014154 | -0.285585 | -2.605537 |
| O | 3.016697 | -0.186231 | 0.135727 |
| O | -1.363653 | 2.764462 | -2.402193 |
| O | -1.053693 | 2.640152 | 0.335498 |
| O | -1.720538 | -2.498640 | -2.390414 |
| O | 0.090739 | -0.003680 | 0.327961 |
| O | 1.069769 | -0.904258 | 2.490570 |
| O | -1.391104 | -0.030300 | 2.483221 |
| O | 0.690270 | 1.549260 | 2.246658 |
| W | -0.790678 | 1.733531 | -1.134729 |
| W | -1.045521 | -1.590370 | -1.075872 |
| W | 1.959908 | -0.166629 | -1.235123 |
| P | -0.020482 | 0.135561 | 1.921348 |
| H | 0.170895 | 2.246276 | 1.767264 |
| H | 0.679931 | -1.401360 | 3.239795 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,+1 | 5 |
| 3,-1 | 23 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.852533 | 0.149744 | -1.362856 | 0.3189360E+03 |
| 2 | 1.062577 | 1.515252 | -1.559467 | 0.3189287E+03 |
| 3 | 0.843250 | -1.720021 | -1.444928 | 0.3189280E+03 |
| 4 | -1.548387 | -2.439765 | 0.345976 | 0.3193839E+03 |
| 5 | 3.014154 | -0.285585 | -2.605537 | 0.3193650E+03 |
| 6 | 3.016697 | -0.186231 | 0.135727 | 0.3193792E+03 |
| 7 | -1.363653 | 2.764462 | -2.402193 | 0.3193735E+03 |
| 8 | -1.053693 | 2.640152 | 0.335498 | 0.3193114E+03 |
| 9 | -1.720538 | -2.498640 | -2.390414 | 0.3193598E+03 |
| 10 | 0.090739 | -0.003680 | 0.327961 | 0.3187246E+03 |
| 11 | 1.069769 | -0.904258 | 2.490570 | 0.3186781E+03 |
| 12 | -1.391104 | -0.030300 | 2.483221 | 0.3190246E+03 |
| 13 | 0.690270 | 1.549260 | 2.246658 | 0.3187154E+03 |
| 14 | -0.790678 | 1.733531 | -1.134729 | 0.4361415E+07 |
| 15 | -1.045521 | -1.590370 | -1.075872 | 0.4361415E+07 |
| 16 | 1.959908 | -0.166629 | -1.235123 | 0.4361415E+07 |
| 17 | -0.020482 | 0.135561 | 1.921348 | 0.2439684E+04 |
| 18 | 0.170895 | 2.246276 | 1.767264 | 0.4445205E+00 |
| 19 | 0.679931 | -1.401360 | 3.239795 | 0.4554428E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | 1.796421 | -0.483307 | 1.168879 | 0.5391344E-02 | 0.2409290E-01 | 0.6924374E-03 | 0.4741173E+00 | -0.3432737E+01 | 0.4491436E-02 | -0.2959647E-02 | 0.1531789E-02 |
| 21 | -0.807506 | 0.101380 | -0.563600 | 0.2931875E-01 | 0.1154646E+00 | 0.1880505E-01 | 0.1663694E+01 | -0.7264717E+01 | 0.2724817E-01 | -0.2563019E-01 | 0.1617976E-02 |
| 31 | 0.588846 | 0.657802 | -0.649663 | 0.2781270E-01 | 0.1077670E+00 | 0.1606801E-01 | 0.1632548E+01 | -0.5410188E+01 | 0.2529178E-01 | -0.2364181E-01 | 0.1649967E-02 |
| 33 | 0.523124 | -0.741530 | -0.605649 | 0.2864346E-01 | 0.1133100E+00 | 0.1759163E-01 | 0.1630751E+01 | -0.5306794E+01 | 0.2658418E-01 | -0.2484086E-01 | 0.1743317E-02 |
| 35 | -0.286551 | 1.461966 | 0.911985 | 0.1212916E-01 | 0.5175322E-01 | 0.2016768E-02 | 0.8525635E+00 | -0.1378020E+01 | 0.1046399E-01 | -0.7989678E-02 | 0.2474314E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | -1.343559 | 0.881682 | -1.245388 | 0.1495154E+00 | 0.5862260E+00 | 0.1181761E+01 | 0.4950979E+01 | 0.4359174E-01 | 0.2186374E+00 | -0.2907182E+00 | -0.7208087E-01 |
| 23 | -0.463798 | -0.771481 | -0.337703 | 0.4724877E-01 | 0.1836304E+00 | 0.8372116E-01 | 0.2317320E+01 | 0.2617805E-01 | 0.4833550E-01 | -0.5076340E-01 | -0.2427900E-02 |
| 24 | 0.027110 | 0.081092 | 1.278828 | 0.1813647E+00 | 0.5394170E+00 | 0.1519631E+01 | 0.7423516E+01 | 0.1512160E-01 | 0.2567516E+00 | -0.3786490E+00 | -0.1218974E+00 |
| 25 | -0.581710 | 0.066928 | 2.151320 | 0.2328635E+00 | 0.1097280E+01 | 0.3818961E+01 | 0.5535177E+01 | 0.9647987E-02 | 0.4359482E+00 | -0.5975765E+00 | -0.1616283E+00 |
| 26 | -0.339127 | 0.840918 | -0.367447 | 0.4456887E-01 | 0.1703006E+00 | 0.7044950E-01 | 0.2266991E+01 | 0.2919865E-01 | 0.4446967E-01 | -0.4636420E-01 | -0.1894533E-02 |
| 27 | 1.903699 | -0.528086 | 1.239284 | 0.5405327E-02 | 0.2376343E-01 | 0.8262155E-03 | 0.4827705E+00 | 0.2047658E+01 | 0.4438583E-02 | -0.2936309E-02 | 0.1502274E-02 |
| 28 | 1.353502 | -0.984901 | -1.335491 | 0.1475726E+00 | 0.5823022E+00 | 0.1155756E+01 | 0.4876867E+01 | 0.4106063E-01 | 0.2153758E+00 | -0.2851760E+00 | -0.6980025E-01 |
| 29 | 0.997767 | -0.078027 | -0.415670 | 0.4272749E-01 | 0.1665717E+00 | 0.6596295E-01 | 0.2160351E+01 | 0.3116910E-01 | 0.4275584E-01 | -0.4386875E-01 | -0.1112914E-02 |
| 30 | 1.469696 | 0.721789 | -1.395253 | 0.1438356E+00 | 0.5712126E+00 | 0.1101551E+01 | 0.4763500E+01 | 0.3696007E-01 | 0.2085759E+00 | -0.2743486E+00 | -0.6577275E-01 |
| 32 | -0.038651 | -1.643895 | -1.261703 | 0.1459304E+00 | 0.5746792E+00 | 0.1126746E+01 | 0.4850248E+01 | 0.4022221E-01 | 0.2119189E+00 | -0.2801680E+00 | -0.6824910E-01 |
| 34 | 0.196187 | 1.602773 | -1.349798 | 0.1515472E+00 | 0.5968082E+00 | 0.1227473E+01 | 0.4973837E+01 | 0.3814015E-01 | 0.2231525E+00 | -0.2971029E+00 | -0.7395044E-01 |
| 36 | 2.532021 | -0.231109 | -1.976189 | 0.2466308E+00 | 0.9051615E+00 | 0.3283304E+01 | 0.7384127E+01 | 0.2403329E-01 | 0.4293531E+00 | -0.6324157E+00 | -0.2030627E+00 |
| 37 | 2.534697 | -0.177488 | -0.491736 | 0.2490673E+00 | 0.8786763E+00 | 0.3273911E+01 | 0.7732359E+01 | 0.2269209E-02 | 0.4295394E+00 | -0.6394098E+00 | -0.2098703E+00 |
| 38 | -1.460538 | -0.658445 | -1.217446 | 0.1422151E+00 | 0.5604311E+00 | 0.1064540E+01 | 0.4764317E+01 | 0.4121488E-01 | 0.2046582E+00 | -0.2692086E+00 | -0.6455038E-01 |
| 39 | 0.761908 | -1.288488 | 3.073170 | 0.3331091E+00 | -0.1796932E+01 | 0.6489875E+01 | -0.6138454E+01 | 0.1362038E-01 | 0.1601107E+00 | -0.7694543E+00 | -0.6093437E+00 |
| 40 | -1.101401 | 2.292622 | -1.820069 | 0.2477794E+00 | 0.9111151E+00 | 0.3319129E+01 | 0.7392907E+01 | 0.1972607E-01 | 0.4325104E+00 | -0.6372421E+00 | -0.2047316E+00 |
| 41 | -0.931761 | 2.224053 | -0.337615 | 0.2386039E+00 | 0.8504092E+00 | 0.3005497E+01 | 0.7437857E+01 | 0.1233258E-01 | 0.4052858E+00 | -0.5979693E+00 | -0.1926835E+00 |
| 42 | -0.260592 | 2.308206 | 1.231290 | 0.2653290E-01 | 0.9038293E-01 | 0.2769141E-01 | 0.1799566E+01 | 0.6739172E-01 | 0.2184091E-01 | -0.2108609E-01 | 0.7548241E-03 |
| 43 | 0.254835 | 0.711439 | 2.038437 | 0.1823581E+00 | 0.4690045E+00 | 0.1404840E+01 | 0.8616112E+01 | 0.8355885E-01 | 0.2465422E+00 | -0.3758333E+00 | -0.1292911E+00 |
| 44 | -1.411386 | -2.082717 | -1.786635 | 0.2456129E+00 | 0.9087573E+00 | 0.3273586E+01 | 0.7304387E+01 | 0.2490597E-01 | 0.4280393E+00 | -0.6288894E+00 | -0.2008500E+00 |
| 45 | -1.319291 | -2.052375 | -0.304759 | 0.2490869E+00 | 0.8789904E+00 | 0.3275007E+01 | 0.7730612E+01 | 0.1963209E-02 | 0.4296290E+00 | -0.6395104E+00 | -0.2098814E+00 |
| 46 | 0.406918 | -0.287585 | 2.161057 | 0.1829720E+00 | 0.4900944E+00 | 0.1482887E+01 | 0.8291653E+01 | 0.9215157E-01 | 0.2510029E+00 | -0.3794823E+00 | -0.1284793E+00 |
| 47 | 0.283640 | 2.088680 | 1.872434 | 0.3225851E+00 | -0.1693600E+01 | 0.5939063E+01 | -0.6173664E+01 | 0.1120225E-01 | 0.1533882E+00 | -0.7301763E+00 | -0.5767881E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 22 | 1 | 3 | 1.920406 | 1.920948 | 23 |
| 2 | 38 | 1 | 4 | 1.939491 | 1.940070 | 23 |
| 3 | 34 | 2 | 3 | 1.913792 | 1.914307 | 23 |
| 4 | 30 | 2 | 6 | 1.933682 | 1.934230 | 23 |
| 5 | 40 | 3 | 10 | 1.731353 | 1.731375 | 21 |
| 6 | 41 | 3 | 11 | 1.747200 | 1.747255 | 21 |
| 7 | 26 | 3 | 13 | 2.436033 | 2.436662 | 27 |
| 8 | 32 | 4 | 5 | 1.928851 | 1.929397 | 23 |
| 9 | 45 | 4 | 7 | 1.730894 | 1.730954 | 21 |
| 10 | 44 | 4 | 12 | 1.734539 | 1.734563 | 21 |
| 11 | 23 | 4 | 13 | 2.404042 | 2.405005 | 27 |
| 12 | 28 | 5 | 6 | 1.924571 | 1.925103 | 23 |
| 13 | 36 | 6 | 8 | 1.733095 | 1.733126 | 21 |
| 14 | 37 | 6 | 9 | 1.731016 | 1.731070 | 21 |
| 15 | 29 | 6 | 13 | 2.442044 | 2.442944 | 27 |
| 16 | 27 | 9 | 15 | 3.138690 | 3.159741 | 35 |
| 17 | 42 | 11 | 18 | 1.924762 | 1.953392 | 26 |
| 18 | 24 | 13 | 14 | 1.603322 | 1.603344 | 21 |
| 19 | 46 | 14 | 15 | 1.610554 | 1.611030 | 21 |
| 20 | 25 | 14 | 16 | 1.490576 | 1.490589 | 19 |
| 21 | 43 | 14 | 17 | 1.615408 | 1.615973 | 21 |
| 22 | 39 | 15 | 19 | 0.980011 | 0.980385 | 17 |
| 23 | 47 | 17 | 18 | 0.992673 | 0.992889 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2450.42 |
| System | 169.43 |
| Elapsed | 2728.08 |
Report data
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