GENERAL INFO
| Title: | /PMoW P00Mo01W01O08-2H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115170 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO8W |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.75 |
| System | 0.02 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.42 |
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 | -62.3293 | eV |
| Kinetic Energy | 88.2787 | eV |
| Coulomb (Steric+OrbInt) Energy | -33.1726 | eV |
| XC Energy | -81.9552 | eV |
| Solvation | -7.6986 | eV |
| Total Bonding Energy | -96.8770 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000014677 |
| Orthogonalized Fragments: | 0.00008665713748 |
| SCF: | 0.00006775063574 |
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 |
|---|---|---|---|
| 0.60270465 | 0.72417494 | 0.84443334 | 1.26520746 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -35.59231298 | -12.18904500 | 0.06351849 | 21.93768479 | 0.10831087 | 13.65462818 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.197920 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.937 | 31.713 | 36.488 | 112.138 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 33.446 | 35.223 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 36.489 | 42.450 | |
| G (kJ.mol-1 // kcal.mol-1) | -9337.2 // -2231.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -0.115135 | 1.189352 | 0.005142 |
| O | -2.408717 | -1.188326 | 1.227275 |
| O | -2.612498 | 1.380228 | 0.235001 |
| O | 2.219228 | 0.798951 | -1.596970 |
| O | 2.610238 | -1.400716 | 0.224476 |
| O | -2.197267 | -0.792995 | -1.598135 |
| O | 0.115710 | -1.204669 | 0.012479 |
| O | 2.423492 | 1.186329 | 1.223407 |
| Mo | 1.587352 | 0.291552 | -0.039350 |
| W | -1.560341 | -0.286737 | -0.033947 |
| H | 1.944748 | -2.118227 | 0.174224 |
| H | -2.006810 | 2.145260 | 0.168197 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 12 |
| 3,-1 | 12 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.115135 | 1.189352 | 0.005142 | 0.3190431E+03 |
| 2 | -2.408717 | -1.188326 | 1.227275 | 0.3192105E+03 |
| 3 | -2.612498 | 1.380228 | 0.235001 | 0.3187259E+03 |
| 4 | 2.219228 | 0.798951 | -1.596970 | 0.3193343E+03 |
| 5 | 2.610238 | -1.400716 | 0.224476 | 0.3187952E+03 |
| 6 | -2.197267 | -0.792995 | -1.598135 | 0.3192137E+03 |
| 7 | 0.115710 | -1.204669 | 0.012479 | 0.3190158E+03 |
| 8 | 2.423492 | 1.186329 | 1.223407 | 0.3193355E+03 |
| 9 | 1.587352 | 0.291552 | -0.039350 | 0.1240651E+06 |
| 10 | -1.560341 | -0.286737 | -0.033947 | 0.4361416E+07 |
| 11 | 1.944748 | -2.118227 | 0.174224 | 0.4699616E+00 |
| 12 | -2.006810 | 2.145260 | 0.168197 | 0.4711238E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 13 | -2.092752 | 0.608085 | 0.106357 | 0.1303048E+00 | 0.4795662E+00 | 0.8433689E+00 | 0.4812441E+01 | 0.1246376E+00 | 0.1760895E+00 | -0.2322875E+00 | -0.5619798E-01 |
| 14 | 2.096185 | -1.953842 | 0.185136 | 0.3365610E+00 | -0.1691378E+01 | 0.6297672E+01 | -0.6634559E+01 | 0.9717507E-02 | 0.1856682E+00 | -0.7941809E+00 | -0.6085127E+00 |
| 15 | 2.100924 | -0.608968 | 0.098339 | 0.1222266E+00 | 0.4358713E+00 | 0.7043178E+00 | 0.4759167E+01 | 0.1245805E+00 | 0.1590779E+00 | -0.2091880E+00 | -0.5011008E-01 |
| 16 | 1.924921 | 0.562230 | -0.872608 | 0.2174273E+00 | 0.7729103E+00 | 0.2452447E+01 | 0.7009294E+01 | 0.1751189E-01 | 0.3545498E+00 | -0.5158721E+00 | -0.1613223E+00 |
| 18 | -0.661200 | -0.761883 | -0.008434 | 0.1590179E+00 | 0.5735878E+00 | 0.1276009E+01 | 0.5607339E+01 | 0.7997274E-01 | 0.2296105E+00 | -0.3158241E+00 | -0.8621356E-01 |
| 19 | -0.799696 | 0.487688 | -0.011719 | 0.1086579E+00 | 0.3993489E+00 | 0.5429931E+00 | 0.4269361E+01 | 0.9206474E-01 | 0.1375984E+00 | -0.1753595E+00 | -0.3776112E-01 |
| 20 | 0.680512 | 0.748812 | -0.015170 | 0.1450153E+00 | 0.5083622E+00 | 0.1008761E+01 | 0.5425790E+01 | 0.8226048E-01 | 0.1996548E+00 | -0.2722190E+00 | -0.7256424E-01 |
| 21 | 0.817927 | -0.486695 | -0.010532 | 0.9575374E-01 | 0.3392888E+00 | 0.3918832E+00 | 0.4070395E+01 | 0.8054902E-01 | 0.1140914E+00 | -0.1433607E+00 | -0.2926925E-01 |
| 22 | -2.017608 | -0.771791 | 0.649640 | 0.2255833E+00 | 0.8357791E+00 | 0.2744910E+01 | 0.6892337E+01 | 0.2606662E-01 | 0.3793162E+00 | -0.5496875E+00 | -0.1703714E+00 |
| 23 | -1.904736 | -0.560356 | -0.879942 | 0.2283606E+00 | 0.8210023E+00 | 0.2749069E+01 | 0.7160951E+01 | 0.1429732E-01 | 0.3817986E+00 | -0.5583466E+00 | -0.1765480E+00 |
| 24 | 2.032811 | 0.767386 | 0.638040 | 0.2152276E+00 | 0.7881756E+00 | 0.2457225E+01 | 0.6758031E+01 | 0.3053653E-01 | 0.3533008E+00 | -0.5095576E+00 | -0.1562568E+00 |
| 25 | -2.144355 | 1.969612 | 0.182791 | 0.3375995E+00 | -0.1698390E+01 | 0.6333808E+01 | -0.6641180E+01 | 0.9261213E-02 | 0.1869065E+00 | -0.7984105E+00 | -0.6115041E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 0.109576 | 0.000111 | -0.001700 | 0.4533007E-01 | 0.1788270E+00 | 0.4229581E-01 | 0.2220705E+01 | -0.3188067E+01 | 0.4635124E-01 | -0.4799574E-01 | -0.1644498E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 20 | 1 | 4 | 1.925224 | 1.925766 | 23 |
| 2 | 19 | 1 | 6 | 2.066153 | 2.066212 | 25 |
| 3 | 22 | 2 | 6 | 1.767281 | 1.767301 | 22 |
| 4 | 13 | 3 | 6 | 1.989508 | 1.990651 | 23 |
| 5 | 25 | 3 | 12 | 0.978057 | 0.978128 | 16 |
| 6 | 16 | 4 | 5 | 1.755819 | 1.755837 | 21 |
| 7 | 15 | 4 | 7 | 1.994911 | 1.996085 | 23 |
| 8 | 21 | 4 | 9 | 2.099308 | 2.099450 | 25 |
| 9 | 24 | 4 | 10 | 1.759065 | 1.759113 | 21 |
| 10 | 23 | 6 | 8 | 1.763137 | 1.763152 | 22 |
| 11 | 18 | 6 | 9 | 1.911518 | 1.911835 | 23 |
| 12 | 14 | 7 | 11 | 0.979911 | 0.979967 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 527.91 |
| System | 70.92 |
| Elapsed | 627.24 |
Report data
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