GENERAL INFO
| Title: | /PMoW P01Mo00W03O13-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115222 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO13PW3 |
| 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: | -2 |
| 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 | 0.02 |
| 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 | 1.33 |
| System | 0.03 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -126.3580 | eV |
| Kinetic Energy | 128.8329 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.7539 | eV |
| XC Energy | -134.1157 | eV |
| Solvation | -7.2637 | eV |
| Total Bonding Energy | -149.6584 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020082 |
| Orthogonalized Fragments: | 0.00021774303370 |
| SCF: | 0.00016034583021 |
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 |
|---|---|---|---|
| 0.46579140 | 3.37980824 | -4.46017766 | 5.61544746 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.81464517 | 0.83701404 | 1.55980147 | 12.24517866 | 6.39332160 | -15.05982384 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.515168 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.886 | 35.165 | 72.677 | 153.728 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 46.069 | 47.846 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 63.795 | 69.756 | |
| G (kJ.mol-1 // kcal.mol-1) | -14428.9 // -3448.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.912093 | 0.178378 | -1.373022 |
| O | 1.100055 | 1.538552 | -1.488576 |
| O | 0.825731 | -1.773860 | -1.451124 |
| O | -1.643260 | -2.473341 | 0.250587 |
| O | 2.948630 | -0.294375 | -2.542491 |
| O | 2.988059 | -0.263838 | 0.205771 |
| O | -1.290809 | 2.727125 | -2.395782 |
| O | -1.079275 | 2.657028 | 0.356872 |
| O | -1.704897 | -2.383594 | -2.499368 |
| O | 0.049022 | -0.033478 | 0.210550 |
| O | 0.805845 | -1.120069 | 2.462000 |
| O | -1.547793 | 0.045502 | 2.239642 |
| O | 0.656835 | 1.406490 | 2.240945 |
| W | -0.773109 | 1.712529 | -1.079136 |
| W | -1.069092 | -1.555851 | -1.102569 |
| W | 1.908127 | -0.196141 | -1.147498 |
| P | -0.076577 | -0.031182 | 1.916956 |
| H | 0.081003 | 2.108325 | 1.850942 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,+1 | 4 |
| 3,-1 | 21 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.912093 | 0.178378 | -1.373022 | 0.3189558E+03 |
| 2 | 1.100055 | 1.538552 | -1.488576 | 0.3189505E+03 |
| 3 | 0.825731 | -1.773860 | -1.451124 | 0.3189516E+03 |
| 4 | -1.643260 | -2.473341 | 0.250587 | 0.3193695E+03 |
| 5 | 2.948630 | -0.294375 | -2.542491 | 0.3193280E+03 |
| 6 | 2.988059 | -0.263838 | 0.205771 | 0.3193658E+03 |
| 7 | -1.290809 | 2.727125 | -2.395782 | 0.3193367E+03 |
| 8 | -1.079275 | 2.657028 | 0.356872 | 0.3193126E+03 |
| 9 | -1.704897 | -2.383594 | -2.499368 | 0.3193256E+03 |
| 10 | 0.049022 | -0.033478 | 0.210550 | 0.3187657E+03 |
| 11 | 0.805845 | -1.120069 | 2.462000 | 0.3189443E+03 |
| 12 | -1.547793 | 0.045502 | 2.239642 | 0.3189532E+03 |
| 13 | 0.656835 | 1.406490 | 2.240945 | 0.3187206E+03 |
| 14 | -0.773109 | 1.712529 | -1.079136 | 0.4361415E+07 |
| 15 | -1.069092 | -1.555851 | -1.102569 | 0.4361415E+07 |
| 16 | 1.908127 | -0.196141 | -1.147498 | 0.4361415E+07 |
| 17 | -0.076577 | -0.031182 | 1.916956 | 0.2439758E+04 |
| 18 | 0.081003 | 2.108325 | 1.850942 | 0.4556547E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -0.261938 | 1.415683 | 0.880046 | 0.1092343E-01 | 0.4698839E-01 | 0.1493584E-02 | 0.7886556E+00 | -0.1281171E+01 | 0.9375467E-02 | -0.7003837E-02 | 0.2371630E-02 |
| 23 | 0.543298 | 0.690673 | -0.686231 | 0.3320958E-01 | 0.1289913E+00 | 0.2270637E-01 | 0.1832984E+01 | -0.4466872E+01 | 0.3135016E-01 | -0.3045251E-01 | 0.8976514E-03 |
| 26 | -0.860452 | 0.079470 | -0.643534 | 0.3409274E-01 | 0.1323758E+00 | 0.2421728E-01 | 0.1865984E+01 | -0.4954439E+01 | 0.3235476E-01 | -0.3161557E-01 | 0.7391882E-03 |
| 35 | 0.424668 | -0.826840 | -0.677243 | 0.3389322E-01 | 0.1324942E+00 | 0.2395312E-01 | 0.1846167E+01 | -0.4626391E+01 | 0.3227430E-01 | -0.3142505E-01 | 0.8492484E-03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.026051 | -0.030955 | 1.231681 | 0.1430793E+00 | 0.2510831E+00 | 0.5336857E+00 | 0.1074212E+02 | 0.2169091E-01 | 0.1542291E+00 | -0.2456875E+00 | -0.9145834E-01 |
| 21 | -0.351061 | 0.810620 | -0.402192 | 0.5930239E-01 | 0.2250641E+00 | 0.1377684E+00 | 0.2761174E+01 | 0.1491998E-01 | 0.6340408E-01 | -0.7054212E-01 | -0.7138043E-02 |
| 22 | 0.204978 | 0.554170 | 2.033310 | 0.1695878E+00 | 0.3894601E+00 | 0.1061950E+01 | 0.9193363E+01 | 0.6877258E-01 | 0.2140953E+00 | -0.3308257E+00 | -0.1167303E+00 |
| 24 | -0.320520 | 2.234109 | 1.272810 | 0.2404201E-01 | 0.8406602E-01 | 0.2251986E-01 | 0.1641638E+01 | 0.8283274E-01 | 0.1976125E-01 | -0.1850600E-01 | 0.1255254E-02 |
| 25 | 0.223425 | 1.605152 | -1.285812 | 0.1488878E+00 | 0.5702734E+00 | 0.1151910E+01 | 0.5053923E+01 | 0.5152381E-01 | 0.2151338E+00 | -0.2876993E+00 | -0.7256546E-01 |
| 27 | -1.412483 | -2.002786 | -1.858071 | 0.2394550E+00 | 0.9092137E+00 | 0.3161418E+01 | 0.6998211E+01 | 0.2912342E-01 | 0.4166552E+00 | -0.6060069E+00 | -0.1893518E+00 |
| 28 | -1.381635 | -2.054655 | -0.369071 | 0.2475676E+00 | 0.8768890E+00 | 0.3241729E+01 | 0.7670523E+01 | 0.1689626E-02 | 0.4264064E+00 | -0.6335905E+00 | -0.2071841E+00 |
| 29 | 1.320436 | -1.027195 | -1.297436 | 0.1446367E+00 | 0.5541922E+00 | 0.1077523E+01 | 0.4955453E+01 | 0.5494432E-01 | 0.2067934E+00 | -0.2750388E+00 | -0.6824538E-01 |
| 30 | -0.493453 | -0.768648 | -0.413323 | 0.6189111E-01 | 0.2368372E+00 | 0.1543307E+00 | 0.2817585E+01 | 0.1068079E-01 | 0.6727741E-01 | -0.7534551E-01 | -0.8068104E-02 |
| 31 | 0.948916 | -0.111021 | -0.432632 | 0.6017973E-01 | 0.2326446E+00 | 0.1464970E+00 | 0.2737393E+01 | 0.8149606E-02 | 0.6530910E-01 | -0.7245704E-01 | -0.7147938E-02 |
| 32 | -1.503343 | -0.627790 | -1.234934 | 0.1410823E+00 | 0.5408173E+00 | 0.1020687E+01 | 0.4871732E+01 | 0.5441983E-01 | 0.1999161E+00 | -0.2646279E+00 | -0.6471176E-01 |
| 33 | -1.367152 | 0.887361 | -1.224565 | 0.1463400E+00 | 0.5587985E+00 | 0.1101568E+01 | 0.5011443E+01 | 0.5638967E-01 | 0.2098159E+00 | -0.2799322E+00 | -0.7011626E-01 |
| 34 | -0.059395 | -1.656560 | -1.276654 | 0.1440102E+00 | 0.5506139E+00 | 0.1065937E+01 | 0.4951707E+01 | 0.5417077E-01 | 0.2053723E+00 | -0.2730911E+00 | -0.6771880E-01 |
| 36 | 2.470327 | -0.249209 | -1.901766 | 0.2398448E+00 | 0.9094787E+00 | 0.3168690E+01 | 0.7015162E+01 | 0.2902048E-01 | 0.4174190E+00 | -0.6074682E+00 | -0.1900493E+00 |
| 37 | 2.495352 | -0.233118 | -0.413869 | 0.2477424E+00 | 0.8766438E+00 | 0.3245640E+01 | 0.7681697E+01 | 0.2299453E-02 | 0.4266953E+00 | -0.6342296E+00 | -0.2075343E+00 |
| 38 | 0.208056 | 1.948464 | 1.938169 | 0.3289918E+00 | -0.1699209E+01 | 0.6099934E+01 | -0.6358307E+01 | 0.1309701E-01 | 0.1669690E+00 | -0.7587403E+00 | -0.5917713E+00 |
| 39 | 0.288140 | -0.474630 | 2.136189 | 0.2264366E+00 | 0.1004709E+01 | 0.3452963E+01 | 0.5769665E+01 | 0.2817270E-01 | 0.4089862E+00 | -0.5667951E+00 | -0.1578090E+00 |
| 40 | -1.053084 | 2.260846 | -1.791121 | 0.2411817E+00 | 0.9136522E+00 | 0.3203180E+01 | 0.7048114E+01 | 0.2457274E-01 | 0.4205889E+00 | -0.6127648E+00 | -0.1921759E+00 |
| 41 | -0.938301 | 2.223805 | -0.300618 | 0.2392968E+00 | 0.8535995E+00 | 0.3027296E+01 | 0.7445956E+01 | 0.8926108E-02 | 0.4070943E+00 | -0.6007886E+00 | -0.1936944E+00 |
| 42 | -0.678081 | 0.003675 | 2.044518 | 0.2244197E+00 | 0.9844767E+00 | 0.3328239E+01 | 0.5801088E+01 | 0.1538666E-01 | 0.4020393E+00 | -0.5579594E+00 | -0.1559201E+00 |
| 43 | 1.465386 | 0.720127 | -1.316557 | 0.1418306E+00 | 0.5473561E+00 | 0.1041031E+01 | 0.4856164E+01 | 0.5070890E-01 | 0.2019781E+00 | -0.2671172E+00 | -0.6513910E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 33 | 1 | 3 | 1.933203 | 1.933751 | 23 |
| 2 | 32 | 1 | 4 | 1.947138 | 1.947724 | 23 |
| 3 | 25 | 2 | 3 | 1.925266 | 1.925809 | 23 |
| 4 | 43 | 2 | 6 | 1.943830 | 1.944391 | 23 |
| 5 | 40 | 3 | 10 | 1.740971 | 1.740976 | 21 |
| 6 | 41 | 3 | 11 | 1.745834 | 1.745890 | 21 |
| 7 | 21 | 3 | 13 | 2.321148 | 2.321846 | 27 |
| 8 | 34 | 4 | 5 | 1.938911 | 1.939487 | 23 |
| 9 | 28 | 4 | 7 | 1.732768 | 1.732833 | 21 |
| 10 | 27 | 4 | 12 | 1.743690 | 1.743698 | 21 |
| 11 | 30 | 4 | 13 | 2.300452 | 2.301129 | 27 |
| 12 | 29 | 5 | 6 | 1.937258 | 1.937798 | 23 |
| 13 | 36 | 6 | 8 | 1.743072 | 1.743079 | 21 |
| 14 | 37 | 6 | 9 | 1.732678 | 1.732736 | 21 |
| 15 | 31 | 6 | 13 | 2.308035 | 2.309005 | 27 |
| 16 | 24 | 11 | 18 | 1.969661 | 1.997724 | 26 |
| 17 | 20 | 13 | 14 | 1.711024 | 1.711033 | 22 |
| 18 | 39 | 14 | 15 | 1.503801 | 1.503916 | 19 |
| 19 | 42 | 14 | 16 | 1.508139 | 1.508260 | 19 |
| 20 | 22 | 14 | 17 | 1.646136 | 1.646798 | 20 |
| 21 | 38 | 17 | 18 | 0.988058 | 0.988229 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2135.78 |
| System | 154.57 |
| Elapsed | 2387.63 |
Report data
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