GENERAL INFO
| Title: | /PMoW P01Mo01W04O19-2H-iso-96 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115096 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO19PW4 |
| 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 | 0.60 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -186.0330 | eV |
| Kinetic Energy | 191.8691 | eV |
| Coulomb (Steric+OrbInt) Energy | -38.8666 | eV |
| XC Energy | -181.0153 | eV |
| Solvation | -2.6812 | eV |
| Total Bonding Energy | -216.7271 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032593 |
| Orthogonalized Fragments: | 0.00031435666672 |
| SCF: | 0.00020963729690 |
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 |
|---|---|---|---|
| 14.95536990 | 0.24863558 | 3.90025659 | 15.45758423 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 15.65916895 | 6.12356685 | 0.36865617 | -35.35735205 | 2.58939289 | 19.69818310 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.301472 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.051 | 38.192 | 126.786 | 212.029 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 71.865 | 73.643 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 100.742 | 106.704 | |
| G (kJ.mol-1 // kcal.mol-1) | -20864.9 // -4986.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.814805 | 2.453130 | 1.869329 |
| O | 2.450062 | 1.259983 | -0.336040 |
| O | 1.095229 | -3.849174 | 0.985247 |
| O | -1.317405 | -0.506957 | 1.181502 |
| O | 1.611719 | 3.840317 | -0.976229 |
| O | -3.946194 | 3.437617 | -0.496673 |
| O | 3.881069 | -0.702275 | 1.281852 |
| O | -0.905894 | -2.408753 | -0.618505 |
| O | 0.915616 | -4.282591 | -1.708899 |
| O | -1.027578 | 3.063611 | -0.418212 |
| O | -2.977792 | 0.662463 | -0.499825 |
| O | 1.139702 | -0.882605 | 0.621420 |
| O | -3.684555 | -2.108069 | 0.275625 |
| O | -2.816612 | -1.387630 | -2.234923 |
| O | 2.519623 | -2.073129 | -1.010825 |
| O | 0.465412 | 1.581449 | -2.206212 |
| O | 0.322427 | -0.281745 | 3.021949 |
| O | 4.558429 | -0.220341 | -1.413162 |
| O | 0.333506 | 1.471546 | 1.156391 |
| Mo | 0.874177 | -3.034141 | -0.517130 |
| W | 0.778755 | 2.348867 | -0.683940 |
| W | -2.439857 | -1.231428 | -0.543594 |
| W | -2.701498 | 2.401047 | 0.136212 |
| W | 3.119399 | -0.453325 | -0.233239 |
| P | 0.112745 | -0.041280 | 1.460352 |
| H | 5.473450 | -0.461865 | -1.157611 |
| H | 1.141070 | 0.131376 | 3.370637 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 27 |
| 3,-1 | 30 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.814805 | 2.453130 | 1.869329 | 0.3193463E+03 |
| 2 | 2.450062 | 1.259983 | -0.336040 | 0.3188987E+03 |
| 3 | 1.095229 | -3.849174 | 0.985247 | 0.3195110E+03 |
| 4 | -1.317405 | -0.506957 | 1.181502 | 0.3187659E+03 |
| 5 | 1.611719 | 3.840317 | -0.976229 | 0.3193924E+03 |
| 6 | -3.946194 | 3.437617 | -0.496673 | 0.3193399E+03 |
| 7 | 3.881069 | -0.702275 | 1.281852 | 0.3194736E+03 |
| 8 | -0.905894 | -2.408753 | -0.618505 | 0.3188245E+03 |
| 9 | 0.915616 | -4.282591 | -1.708899 | 0.3195005E+03 |
| 10 | -1.027578 | 3.063611 | -0.418212 | 0.3188457E+03 |
| 11 | -2.977792 | 0.662463 | -0.499825 | 0.3188025E+03 |
| 12 | 1.139702 | -0.882605 | 0.621420 | 0.3187274E+03 |
| 13 | -3.684555 | -2.108069 | 0.275625 | 0.3193979E+03 |
| 14 | -2.816612 | -1.387630 | -2.234923 | 0.3193526E+03 |
| 15 | 2.519623 | -2.073129 | -1.010825 | 0.3189914E+03 |
| 16 | 0.465412 | 1.581449 | -2.206212 | 0.3193945E+03 |
| 17 | 0.322427 | -0.281745 | 3.021949 | 0.3186606E+03 |
| 18 | 4.558429 | -0.220341 | -1.413162 | 0.3186871E+03 |
| 19 | 0.333506 | 1.471546 | 1.156391 | 0.3187928E+03 |
| 20 | 0.874177 | -3.034141 | -0.517130 | 0.1240648E+06 |
| 21 | 0.778755 | 2.348867 | -0.683940 | 0.4361415E+07 |
| 22 | -2.439857 | -1.231428 | -0.543594 | 0.4361415E+07 |
| 23 | -2.701498 | 2.401047 | 0.136212 | 0.4361416E+07 |
| 24 | 3.119399 | -0.453325 | -0.233239 | 0.4361415E+07 |
| 25 | 0.112745 | -0.041280 | 1.460352 | 0.2439505E+04 |
| 26 | 5.473450 | -0.461865 | -1.157611 | 0.4494989E+00 |
| 27 | 1.141070 | 0.131376 | 3.370637 | 0.4508655E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | -2.839626 | 1.466757 | -0.192607 | 0.1643260E+00 | 0.6935174E+00 | 0.1561511E+01 | 0.4898535E+01 | 0.1559469E-01 | 0.2571370E+00 | -0.3408947E+00 | -0.8375768E-01 |
| 29 | -1.802224 | 2.740445 | -0.156669 | 0.1613522E+00 | 0.6618722E+00 | 0.1459566E+01 | 0.4978866E+01 | 0.2068117E-01 | 0.2476192E+00 | -0.3297704E+00 | -0.8215119E-01 |
| 31 | 0.990301 | -1.918873 | 0.074197 | 0.3863925E-01 | 0.1610372E+00 | 0.5973489E-01 | 0.1889738E+01 | 0.5587713E-01 | 0.3951945E-01 | -0.3877961E-01 | 0.7398473E-03 |
| 32 | 0.897156 | -3.702591 | -1.154589 | 0.2339525E+00 | 0.8470328E+00 | 0.2906792E+01 | 0.7226465E+01 | 0.1841923E-01 | 0.3962160E+00 | -0.5806738E+00 | -0.1844578E+00 |
| 33 | 0.992893 | -3.472481 | 0.287996 | 0.2365573E+00 | 0.8231100E+00 | 0.2908877E+01 | 0.7575001E+01 | 0.1499282E-02 | 0.3969791E+00 | -0.5881807E+00 | -0.1912016E+00 |
| 34 | 1.734380 | -2.514736 | -0.763940 | 0.1248458E+00 | 0.4877059E+00 | 0.7980285E+00 | 0.4406344E+01 | 0.3905723E-01 | 0.1708260E+00 | -0.2197255E+00 | -0.4889951E-01 |
| 36 | -3.377273 | 2.963594 | -0.204664 | 0.2433357E+00 | 0.8607595E+00 | 0.3103892E+01 | 0.7592900E+01 | 0.1222072E-01 | 0.4157791E+00 | -0.6163684E+00 | -0.2005892E+00 |
| 37 | -1.615851 | -1.847800 | -0.576371 | 0.1390371E+00 | 0.5895405E+00 | 0.1105524E+01 | 0.4361648E+01 | 0.1323097E-01 | 0.2053971E+00 | -0.2634091E+00 | -0.5801197E-01 |
| 38 | -1.823361 | -0.846273 | 0.343341 | 0.7538328E-01 | 0.3244522E+00 | 0.2847699E+00 | 0.2857069E+01 | 0.3274612E-01 | 0.9269964E-01 | -0.1042862E+00 | -0.1158659E-01 |
| 40 | -0.183379 | 2.711931 | -0.527628 | 0.1320342E+00 | 0.5481318E+00 | 0.9620482E+00 | 0.4304002E+01 | 0.1893387E-01 | 0.1896536E+00 | -0.2422743E+00 | -0.5262070E-01 |
| 41 | 0.545460 | 1.859621 | 0.271060 | 0.9748306E-01 | 0.3999137E+00 | 0.4784404E+00 | 0.3557914E+01 | 0.4577593E-01 | 0.1259381E+00 | -0.1518977E+00 | -0.2595964E-01 |
| 42 | 2.081719 | -0.648482 | 0.216352 | 0.7354593E-01 | 0.3037820E+00 | 0.2563768E+00 | 0.2928525E+01 | 0.2037635E-01 | 0.8769837E-01 | -0.9945125E-01 | -0.1175288E-01 |
| 44 | 3.904462 | -0.343148 | -0.840732 | 0.1682548E+00 | 0.6663753E+00 | 0.1576065E+01 | 0.5302816E+01 | 0.1257345E+00 | 0.2582986E+00 | -0.3500034E+00 | -0.9170480E-01 |
| 45 | -0.063304 | -2.692750 | -0.565407 | 0.1463428E+00 | 0.6261163E+00 | 0.1220116E+01 | 0.4472778E+01 | 0.2522205E-01 | 0.2210393E+00 | -0.2855496E+00 | -0.6451026E-01 |
| 46 | 0.962104 | 0.042032 | 3.288106 | 0.3306614E+00 | -0.1802837E+01 | 0.6457210E+01 | -0.6043603E+01 | 0.9564151E-02 | 0.1535117E+00 | -0.7577326E+00 | -0.6042209E+00 |
| 47 | -2.764541 | 2.430583 | 1.075876 | 0.2441244E+00 | 0.8767403E+00 | 0.3176165E+01 | 0.7494816E+01 | 0.9793868E-02 | 0.4199153E+00 | -0.6206456E+00 | -0.2007303E+00 |
| 48 | 2.781372 | -1.317048 | -0.635056 | 0.1621939E+00 | 0.6136045E+00 | 0.1380845E+01 | 0.5417290E+01 | 0.4447112E-01 | 0.2407705E+00 | -0.3281399E+00 | -0.8736936E-01 |
| 49 | 1.231111 | 3.158210 | -0.841525 | 0.2473689E+00 | 0.8915194E+00 | 0.3271995E+01 | 0.7534555E+01 | 0.3819019E-01 | 0.4284700E+00 | -0.6340601E+00 | -0.2055901E+00 |
| 50 | -3.116874 | -1.708289 | -0.100665 | 0.2500120E+00 | 0.8750769E+00 | 0.3278700E+01 | 0.7813311E+01 | 0.1018225E-01 | 0.4307315E+00 | -0.6426937E+00 | -0.2119623E+00 |
| 51 | -2.641809 | -1.314208 | -1.459466 | 0.2426502E+00 | 0.9055603E+00 | 0.3220424E+01 | 0.7183404E+01 | 0.3010543E-01 | 0.4219686E+00 | -0.6175471E+00 | -0.1955785E+00 |
| 52 | -0.466574 | -0.234066 | 1.337947 | 0.2133586E+00 | 0.8471737E+00 | 0.2856156E+01 | 0.6196657E+01 | 0.4210656E-01 | 0.3599308E+00 | -0.5080682E+00 | -0.1481374E+00 |
| 53 | 1.649806 | 1.760698 | -0.493018 | 0.1120335E+00 | 0.4672207E+00 | 0.6799680E+00 | 0.3840057E+01 | 0.2533109E-01 | 0.1526266E+00 | -0.1884479E+00 | -0.3582137E-01 |
| 54 | -2.712197 | -0.223913 | -0.506445 | 0.1284072E+00 | 0.5368987E+00 | 0.9174260E+00 | 0.4194720E+01 | 0.2150464E-01 | 0.1833223E+00 | -0.2324199E+00 | -0.4909760E-01 |
| 55 | 0.220137 | -0.125965 | 2.087818 | 0.1890047E+00 | 0.5474128E+00 | 0.1702655E+01 | 0.7835843E+01 | 0.9286394E-01 | 0.2699622E+00 | -0.4030711E+00 | -0.1331090E+00 |
| 56 | 0.208049 | 0.569123 | 1.327242 | 0.1998126E+00 | 0.7179713E+00 | 0.2233287E+01 | 0.6554572E+01 | 0.4038949E-01 | 0.3157450E+00 | -0.4519971E+00 | -0.1362521E+00 |
| 57 | 0.533792 | -0.375943 | 1.122216 | 0.1951486E+00 | 0.6714656E+00 | 0.2040087E+01 | 0.6738011E+01 | 0.5016559E-01 | 0.3004252E+00 | -0.4329841E+00 | -0.1325588E+00 |
| 58 | 2.742189 | 0.458083 | -0.290230 | 0.1803048E+00 | 0.7296606E+00 | 0.1825344E+01 | 0.5434642E+01 | 0.3558455E-01 | 0.2868369E+00 | -0.3912587E+00 | -0.1044218E+00 |
| 59 | 0.609645 | 1.932863 | -1.510278 | 0.2475187E+00 | 0.8821861E+00 | 0.3263671E+01 | 0.7621954E+01 | 0.2915292E-01 | 0.4271969E+00 | -0.6338473E+00 | -0.2066504E+00 |
| 60 | 5.270402 | -0.409618 | -1.211067 | 0.3297681E+00 | -0.1802260E+01 | 0.6437671E+01 | -0.6018341E+01 | 0.1928440E-02 | 0.1515656E+00 | -0.7536962E+00 | -0.6021306E+00 |
| 61 | 3.532214 | -0.588990 | 0.590917 | 0.2600527E+00 | 0.9185965E+00 | 0.3617327E+01 | 0.7947993E+01 | 0.1770496E-01 | 0.4573077E+00 | -0.6849662E+00 | -0.2276586E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -0.294826 | -1.354111 | 0.275869 | 0.1137812E-01 | 0.5279698E-01 | 0.2099402E-02 | 0.7512563E+00 | -0.1383153E+01 | 0.1045217E-01 | -0.7705087E-02 | 0.2747079E-02 |
| 35 | 1.510120 | -1.770281 | -0.172389 | 0.2954163E-01 | 0.1250277E+00 | 0.1667383E-01 | 0.1555957E+01 | -0.1948065E+01 | 0.2894370E-01 | -0.2663046E-01 | 0.2313235E-02 |
| 39 | -1.368480 | 1.210207 | 0.671250 | 0.5583099E-02 | 0.2055463E-01 | 0.2838016E-03 | 0.5890639E+00 | -0.1223075E+01 | 0.3930271E-02 | -0.2721885E-02 | 0.1208386E-02 |
| 43 | 1.358693 | 0.607602 | 0.395104 | 0.1410959E-01 | 0.6805226E-01 | 0.3217877E-02 | 0.8342469E+00 | -0.1304944E+01 | 0.1370756E-01 | -0.1040205E-01 | 0.3305506E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 47 | 1 | 10 | 1.737597 | 1.737648 | 21 |
| 2 | 33 | 2 | 5 | 1.723450 | 1.723526 | 21 |
| 3 | 45 | 2 | 13 | 1.889455 | 1.889716 | 23 |
| 4 | 32 | 2 | 14 | 1.726459 | 1.726486 | 21 |
| 5 | 31 | 2 | 18 | 2.448654 | 2.449696 | 27 |
| 6 | 34 | 2 | 21 | 1.968444 | 1.969048 | 23 |
| 7 | 53 | 3 | 4 | 2.024839 | 2.025260 | 25 |
| 8 | 58 | 3 | 12 | 1.842282 | 1.842822 | 23 |
| 9 | 49 | 4 | 7 | 1.733114 | 1.733129 | 21 |
| 10 | 40 | 4 | 16 | 1.960691 | 1.961370 | 25 |
| 11 | 59 | 4 | 22 | 1.733328 | 1.733358 | 21 |
| 12 | 41 | 4 | 25 | 2.086806 | 2.088080 | 25 |
| 13 | 38 | 6 | 8 | 2.181906 | 2.183584 | 25 |
| 14 | 52 | 6 | 15 | 1.529687 | 1.529880 | 19 |
| 15 | 37 | 8 | 13 | 1.935135 | 1.935420 | 23 |
| 16 | 54 | 8 | 17 | 1.969293 | 1.969822 | 23 |
| 17 | 50 | 8 | 19 | 1.728841 | 1.728955 | 21 |
| 18 | 51 | 8 | 20 | 1.739809 | 1.739823 | 20 |
| 19 | 36 | 9 | 10 | 1.739049 | 1.739113 | 21 |
| 20 | 29 | 10 | 16 | 1.883716 | 1.884076 | 23 |
| 21 | 28 | 10 | 17 | 1.871778 | 1.872171 | 23 |
| 22 | 61 | 11 | 12 | 1.713948 | 1.713953 | 20 |
| 23 | 42 | 12 | 18 | 2.198618 | 2.200050 | 25 |
| 24 | 48 | 12 | 21 | 1.894237 | 1.894915 | 23 |
| 25 | 44 | 12 | 24 | 1.875449 | 1.876932 | 23 |
| 26 | 57 | 15 | 18 | 1.570438 | 1.570564 | 19 |
| 27 | 55 | 15 | 23 | 1.593855 | 1.594736 | 19 |
| 28 | 56 | 15 | 25 | 1.558772 | 1.559079 | 19 |
| 29 | 46 | 23 | 27 | 0.981035 | 0.981509 | 17 |
| 30 | 60 | 24 | 26 | 0.980257 | 0.980495 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 13542.29 |
| System | 498.67 |
| Elapsed | 14517.71 |
Report data
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