GENERAL INFO
| Title: | /PMoW P00Mo02W01O10-2H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115209 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo2O10W |
| 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: | 0 |
| 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 | 0.35 |
| System | 0.01 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.76 |
| System | 0.02 |
| Elapsed | 0.80 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.01 |
| Elapsed | 0.54 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -83.4210 | eV |
| Kinetic Energy | 104.2262 | eV |
| Coulomb (Steric+OrbInt) Energy | -50.9953 | eV |
| XC Energy | -82.0189 | eV |
| Solvation | -1.5185 | eV |
| Total Bonding Energy | -113.7275 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020898 |
| Orthogonalized Fragments: | 0.00008481500634 |
| SCF: | 0.00008023496230 |
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 |
|---|---|---|---|
| -2.71619388 | -2.15123018 | 4.56390288 | 5.73015794 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -30.80941046 | 0.27902635 | -5.99952346 | -61.33219117 | 7.81519414 | 92.14160163 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.343447 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.754 | 34.751 | 48.816 | 128.322 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 38.976 | 40.753 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 44.994 | 50.955 | |
| G (kJ.mol-1 // kcal.mol-1) | -10960.1 // -2619.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 2.809571 | 1.992190 | 12.322854 |
| Mo | 4.439780 | 8.418033 | 12.766552 |
| W | 3.713772 | 5.244801 | 10.923663 |
| O | 2.947987 | 5.679540 | 9.431338 |
| O | 5.318714 | 4.733943 | 10.524798 |
| O | 4.388105 | 1.331166 | 12.132176 |
| O | 2.437459 | 2.004405 | 14.002857 |
| O | 3.806339 | 6.754870 | 12.045427 |
| O | 4.398163 | 9.626509 | 11.539615 |
| O | 6.230917 | 8.305436 | 13.368335 |
| O | 3.385232 | 8.905312 | 14.035436 |
| O | 2.756481 | 3.803290 | 11.677125 |
| O | 1.610411 | 0.864871 | 11.384448 |
| H | 0.721927 | 0.764799 | 11.792932 |
| H | 6.347839 | 8.094932 | 14.321037 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 15 |
| 3,-1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.809571 | 1.992190 | 12.322854 | 0.1240649E+06 |
| 2 | 4.439780 | 8.418033 | 12.766552 | 0.1240648E+06 |
| 3 | 3.713772 | 5.244801 | 10.923663 | 0.4361416E+07 |
| 4 | 2.947987 | 5.679540 | 9.431338 | 0.3193762E+03 |
| 5 | 5.318714 | 4.733943 | 10.524798 | 0.3193826E+03 |
| 6 | 4.388105 | 1.331166 | 12.132176 | 0.3195134E+03 |
| 7 | 2.437459 | 2.004405 | 14.002857 | 0.3195192E+03 |
| 8 | 3.806339 | 6.754870 | 12.045427 | 0.3188039E+03 |
| 9 | 4.398163 | 9.626509 | 11.539615 | 0.3195124E+03 |
| 10 | 6.230917 | 8.305436 | 13.368335 | 0.3188118E+03 |
| 11 | 3.385232 | 8.905312 | 14.035436 | 0.3195203E+03 |
| 12 | 2.756481 | 3.803290 | 11.677125 | 0.3188520E+03 |
| 13 | 1.610411 | 0.864871 | 11.384448 | 0.3188121E+03 |
| 14 | 0.721927 | 0.764799 | 11.792932 | 0.4544564E+00 |
| 15 | 6.347839 | 8.094932 | 14.321037 | 0.4543899E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 3.873676 | 8.681151 | 13.445749 | 0.2380175E+00 | 0.8352264E+00 | 0.2975621E+01 | 0.7542068E+01 | 0.9541594E-02 | 0.4016767E+00 | -0.5945467E+00 | -0.1928701E+00 |
| 17 | 5.373800 | 8.354760 | 13.111438 | 0.1527123E+00 | 0.5802207E+00 | 0.1216630E+01 | 0.5181753E+01 | 0.1085681E+00 | 0.2219768E+00 | -0.2988984E+00 | -0.7692163E-01 |
| 18 | 2.158175 | 1.401438 | 11.850142 | 0.1522949E+00 | 0.5748950E+00 | 0.1200853E+01 | 0.5205956E+01 | 0.1117415E+00 | 0.2205191E+00 | -0.2973144E+00 | -0.7679533E-01 |
| 19 | 2.612138 | 1.998043 | 13.224092 | 0.2376663E+00 | 0.8370279E+00 | 0.2974110E+01 | 0.7507335E+01 | 0.1064238E-01 | 0.4013317E+00 | -0.5934064E+00 | -0.1920747E+00 |
| 20 | 2.795857 | 2.945905 | 11.980147 | 0.1346016E+00 | 0.5733580E+00 | 0.1018017E+01 | 0.4248846E+01 | 0.1361106E-01 | 0.1970642E+00 | -0.2507890E+00 | -0.5372475E-01 |
| 21 | 3.656102 | 1.637647 | 12.222861 | 0.2370809E+00 | 0.8297907E+00 | 0.2932792E+01 | 0.7541754E+01 | 0.1153328E-01 | 0.3990517E+00 | -0.5906557E+00 | -0.1916040E+00 |
| 22 | 4.112503 | 7.541875 | 12.380176 | 0.1344761E+00 | 0.5848388E+00 | 0.1038406E+01 | 0.4158966E+01 | 0.1768709E-01 | 0.1988200E+00 | -0.2514303E+00 | -0.5261029E-01 |
| 23 | 4.415796 | 9.067045 | 12.109989 | 0.2367070E+00 | 0.8268353E+00 | 0.2914389E+01 | 0.7548823E+01 | 0.1174765E-01 | 0.3978739E+00 | -0.5890390E+00 | -0.1911651E+00 |
| 24 | 3.214049 | 4.467567 | 11.324002 | 0.1581066E+00 | 0.6619760E+00 | 0.1434155E+01 | 0.4812316E+01 | 0.1469326E-01 | 0.2430642E+00 | -0.3206345E+00 | -0.7757024E-01 |
| 25 | 3.300298 | 5.480122 | 10.112716 | 0.2472548E+00 | 0.8812469E+00 | 0.3245355E+01 | 0.7616525E+01 | 0.1173406E-01 | 0.4265428E+00 | -0.6327738E+00 | -0.2062310E+00 |
| 26 | 3.769759 | 6.055780 | 11.515744 | 0.1580009E+00 | 0.6775290E+00 | 0.1465729E+01 | 0.4696612E+01 | 0.9284031E-02 | 0.2455086E+00 | -0.3216350E+00 | -0.7612636E-01 |
| 27 | 4.584340 | 4.968131 | 10.704736 | 0.2483205E+00 | 0.8885929E+00 | 0.3294966E+01 | 0.7607898E+01 | 0.1143615E-01 | 0.4297790E+00 | -0.6374098E+00 | -0.2076308E+00 |
| 28 | 0.921698 | 0.789891 | 11.704702 | 0.3290752E+00 | -0.1733724E+01 | 0.6269432E+01 | -0.6234360E+01 | 0.2423941E-02 | 0.1614068E+00 | -0.7562446E+00 | -0.5948378E+00 |
| 29 | 6.317532 | 8.141674 | 14.108718 | 0.3292800E+00 | -0.1739792E+01 | 0.6295307E+01 | -0.6219060E+01 | 0.2552853E-02 | 0.1608626E+00 | -0.7566733E+00 | -0.5958106E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 21 | 1 | 6 | 1.721941 | 1.722019 | 21 |
| 2 | 19 | 1 | 7 | 1.720763 | 1.720834 | 21 |
| 3 | 20 | 1 | 12 | 1.923505 | 1.923807 | 23 |
| 4 | 18 | 1 | 13 | 1.894581 | 1.895784 | 23 |
| 5 | 25 | 2 | 4 | 1.732760 | 1.732822 | 21 |
| 6 | 27 | 2 | 5 | 1.730869 | 1.730932 | 21 |
| 7 | 26 | 2 | 8 | 1.883410 | 1.883563 | 23 |
| 8 | 24 | 2 | 12 | 1.887343 | 1.887611 | 23 |
| 9 | 22 | 3 | 8 | 1.920255 | 1.920385 | 23 |
| 10 | 23 | 3 | 9 | 1.722650 | 1.722732 | 21 |
| 11 | 17 | 3 | 10 | 1.892879 | 1.894107 | 23 |
| 12 | 16 | 3 | 11 | 1.720342 | 1.720418 | 21 |
| 13 | 29 | 10 | 15 | 0.982661 | 0.982890 | 17 |
| 14 | 28 | 13 | 14 | 0.982994 | 0.983220 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1668.50 |
| System | 171.01 |
| Elapsed | 1923.87 |
Report data
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