GENERAL INFO
| Title: | /SiMoW Si01Mo02W01O13-0H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114689 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo2O13SiW |
| 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: | -4 |
| 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 | 0.56 |
| System | 0.01 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.66 |
| System | 0.04 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.19 |
| System | 0.03 |
| Elapsed | 1.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -101.9901 | eV |
| Kinetic Energy | 129.7484 | eV |
| Coulomb (Steric+OrbInt) Energy | -17.4814 | eV |
| XC Energy | -132.1254 | eV |
| Solvation | -27.3734 | eV |
| Total Bonding Energy | -149.2219 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032613 |
| Orthogonalized Fragments: | 0.00015253364911 |
| SCF: | 0.00009433526485 |
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 |
|---|---|---|---|
| 0.57058469 | 0.80125044 | -10.47817341 | 10.52424283 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 17.54673173 | -1.93883896 | -1.24748875 | 16.10929451 | -2.22750774 | -33.65602624 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.127812 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.136 | 34.553 | 65.445 | 145.133 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 36.449 | 38.226 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 59.743 | 65.705 | |
| G (kJ.mol-1 // kcal.mol-1) | -14416.4 // -3445.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.086433 | 0.141191 | -1.136896 |
| O | 1.181001 | 1.721134 | -1.108503 |
| O | 0.888666 | -1.888425 | -1.168000 |
| O | -1.815223 | -2.674470 | 0.002404 |
| O | 2.441027 | -0.174019 | -2.682782 |
| O | 3.218522 | -0.266678 | 0.013071 |
| O | -1.045986 | 2.191923 | -2.663393 |
| O | -1.411878 | 2.907739 | 0.023979 |
| O | -1.395908 | -2.020184 | -2.699466 |
| O | -0.002304 | -0.019255 | -0.008538 |
| O | 0.732074 | -1.400074 | 2.405222 |
| O | -1.587653 | 0.106046 | 2.382248 |
| O | 0.874161 | 1.359939 | 2.378495 |
| Mo | -0.796897 | 1.652600 | -1.010451 |
| Mo | 1.835918 | -0.142639 | -1.033879 |
| W | -1.036006 | -1.513919 | -1.047596 |
| Si | 0.006818 | 0.019192 | 2.210985 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 17 |
| 3,+1 | 3 |
| 3,-1 | 19 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.086433 | 0.141191 | -1.136896 | 0.3190234E+03 |
| 2 | 1.181001 | 1.721134 | -1.108503 | 0.3190811E+03 |
| 3 | 0.888666 | -1.888425 | -1.168000 | 0.3190222E+03 |
| 4 | -1.815223 | -2.674470 | 0.002404 | 0.3192855E+03 |
| 5 | 2.441027 | -0.174019 | -2.682782 | 0.3193743E+03 |
| 6 | 3.218522 | -0.266678 | 0.013071 | 0.3194161E+03 |
| 7 | -1.045986 | 2.191923 | -2.663393 | 0.3193772E+03 |
| 8 | -1.411878 | 2.907739 | 0.023979 | 0.3194155E+03 |
| 9 | -1.395908 | -2.020184 | -2.699466 | 0.3192457E+03 |
| 10 | -0.002304 | -0.019255 | -0.008538 | 0.3190974E+03 |
| 11 | 0.732074 | -1.400074 | 2.405222 | 0.3188156E+03 |
| 12 | -1.587653 | 0.106046 | 2.382248 | 0.3188172E+03 |
| 13 | 0.874161 | 1.359939 | 2.378495 | 0.3188142E+03 |
| 14 | -0.796897 | 1.652600 | -1.010451 | 0.1240646E+06 |
| 15 | 1.835918 | -0.142639 | -1.033879 | 0.1240646E+06 |
| 16 | -1.036006 | -1.513919 | -1.047596 | 0.4361415E+07 |
| 17 | 0.006818 | 0.019192 | 2.210985 | 0.1943756E+04 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | -0.970513 | 0.184897 | -0.680274 | 0.4450905E-01 | 0.1834920E+00 | 0.4360047E-01 | 0.2099310E+01 | -0.3370139E+01 | 0.4663227E-01 | -0.4739155E-01 | -0.7592727E-03 |
| 23 | 0.555236 | 0.805932 | -0.656396 | 0.4366859E-01 | 0.1826914E+00 | 0.4694363E-01 | 0.2042570E+01 | -0.7160749E+01 | 0.4599689E-01 | -0.4632094E-01 | -0.3240523E-03 |
| 29 | 0.535504 | -0.836815 | -0.694627 | 0.4448227E-01 | 0.1838166E+00 | 0.4374010E-01 | 0.2093502E+01 | -0.3365025E+01 | 0.4667028E-01 | -0.4738641E-01 | -0.7161355E-03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -0.000251 | 0.001309 | 1.265389 | 0.3790099E-01 | 0.5687361E-01 | 0.1217996E-01 | 0.5181473E+01 | 0.2832688E-01 | 0.2175765E-01 | -0.2929689E-01 | -0.7539244E-02 |
| 20 | -0.658165 | 0.055330 | 2.278571 | 0.1543819E+00 | 0.9135211E+00 | 0.2216038E+01 | 0.3351365E+01 | 0.6947488E-01 | 0.2798178E+00 | -0.3312553E+00 | -0.5143753E-01 |
| 21 | -1.461459 | 0.848362 | -1.071022 | 0.1230620E+00 | 0.4325086E+00 | 0.6899370E+00 | 0.4850928E+01 | 0.8072612E-01 | 0.1595043E+00 | -0.2108814E+00 | -0.5137711E-01 |
| 22 | -0.382160 | 0.779150 | -0.495365 | 0.9589908E-01 | 0.3423545E+00 | 0.3988799E+00 | 0.4044155E+01 | 0.7682036E-01 | 0.1147480E+00 | -0.1439075E+00 | -0.2915941E-01 |
| 24 | 0.242682 | 1.672893 | -1.056269 | 0.1261715E+00 | 0.4409245E+00 | 0.7279150E+00 | 0.4960411E+01 | 0.8219143E-01 | 0.1646194E+00 | -0.2190076E+00 | -0.5438824E-01 |
| 25 | -0.013757 | -1.698824 | -1.105779 | 0.1389383E+00 | 0.4978250E+00 | 0.9293608E+00 | 0.5159087E+01 | 0.7945361E-01 | 0.1899843E+00 | -0.2555123E+00 | -0.6552802E-01 |
| 26 | -0.493803 | -0.729670 | -0.506868 | 0.1029715E+00 | 0.3825909E+00 | 0.4870188E+00 | 0.4074494E+01 | 0.7629838E-01 | 0.1287178E+00 | -0.1617879E+00 | -0.3307010E-01 |
| 27 | 1.477031 | 0.831511 | -1.067385 | 0.1275752E+00 | 0.4458841E+00 | 0.7461661E+00 | 0.4996530E+01 | 0.8402350E-01 | 0.1671420E+00 | -0.2228131E+00 | -0.5567104E-01 |
| 28 | -1.227849 | -1.783684 | -1.941695 | 0.2272360E+00 | 0.8496592E+00 | 0.2806496E+01 | 0.6862729E+01 | 0.3249991E-01 | 0.3845674E+00 | -0.5567200E+00 | -0.1721526E+00 |
| 30 | 0.309240 | -0.572859 | 2.288133 | 0.1544860E+00 | 0.9149774E+00 | 0.2222015E+01 | 0.3349794E+01 | 0.6907022E-01 | 0.2802040E+00 | -0.3316636E+00 | -0.5145964E-01 |
| 31 | 0.875578 | -0.078279 | -0.507028 | 0.9498644E-01 | 0.3404908E+00 | 0.3918297E+00 | 0.4002000E+01 | 0.7590926E-01 | 0.1135253E+00 | -0.1419279E+00 | -0.2840261E-01 |
| 32 | -0.927790 | 1.936151 | -1.895762 | 0.2169435E+00 | 0.7987733E+00 | 0.2503222E+01 | 0.6757212E+01 | 0.3706742E-01 | 0.3580239E+00 | -0.5163545E+00 | -0.1583306E+00 |
| 33 | 1.324185 | -1.051457 | -1.098211 | 0.1230803E+00 | 0.4323594E+00 | 0.6898575E+00 | 0.4853809E+01 | 0.8130048E-01 | 0.1595011E+00 | -0.2109124E+00 | -0.5141130E-01 |
| 34 | -1.580996 | -0.629691 | -1.089575 | 0.1396415E+00 | 0.5008032E+00 | 0.9407719E+00 | 0.5171742E+01 | 0.7912871E-01 | 0.1913849E+00 | -0.2575690E+00 | -0.6618411E-01 |
| 35 | -1.458602 | -2.143265 | -0.479417 | 0.2371267E+00 | 0.8481330E+00 | 0.2966145E+01 | 0.7381023E+01 | 0.8070114E-02 | 0.4021925E+00 | -0.5923518E+00 | -0.1901593E+00 |
| 36 | 2.577162 | -0.209104 | -0.473419 | 0.2272215E+00 | 0.7926730E+00 | 0.2659789E+01 | 0.7355319E+01 | 0.5366651E-02 | 0.3750440E+00 | -0.5519197E+00 | -0.1768757E+00 |
| 37 | -1.126498 | 2.325448 | -0.456558 | 0.2271684E+00 | 0.7923337E+00 | 0.2658202E+01 | 0.7355603E+01 | 0.6301668E-02 | 0.3748928E+00 | -0.5517021E+00 | -0.1768094E+00 |
| 38 | 0.368651 | 0.578359 | 2.276635 | 0.1545199E+00 | 0.9155568E+00 | 0.2222317E+01 | 0.3348899E+01 | 0.7155067E-01 | 0.2803472E+00 | -0.3318053E+00 | -0.5145805E-01 |
| 39 | 2.154058 | -0.159102 | -1.916975 | 0.2167327E+00 | 0.8006552E+00 | 0.2503709E+01 | 0.6730412E+01 | 0.3693582E-01 | 0.3579733E+00 | -0.5157829E+00 | -0.1578095E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 21 | 1 | 3 | 1.990792 | 1.991309 | 23 |
| 2 | 34 | 1 | 4 | 1.962335 | 1.962693 | 23 |
| 3 | 24 | 2 | 3 | 1.981512 | 1.981978 | 23 |
| 4 | 27 | 2 | 6 | 1.976901 | 1.977358 | 23 |
| 5 | 32 | 3 | 10 | 1.756454 | 1.756544 | 21 |
| 6 | 37 | 3 | 11 | 1.738856 | 1.738901 | 21 |
| 7 | 22 | 3 | 13 | 2.104830 | 2.105472 | 25 |
| 8 | 25 | 4 | 5 | 1.964462 | 1.964831 | 23 |
| 9 | 35 | 4 | 7 | 1.748302 | 1.748342 | 21 |
| 10 | 28 | 4 | 12 | 1.764797 | 1.764851 | 22 |
| 11 | 26 | 4 | 13 | 2.093371 | 2.093881 | 25 |
| 12 | 33 | 5 | 6 | 1.990740 | 1.991260 | 23 |
| 13 | 39 | 6 | 8 | 1.756708 | 1.756800 | 21 |
| 14 | 36 | 6 | 9 | 1.738701 | 1.738748 | 21 |
| 15 | 31 | 6 | 13 | 2.108462 | 2.109140 | 25 |
| 16 | 19 | 13 | 14 | 2.219874 | 2.219918 | 27 |
| 17 | 30 | 14 | 15 | 1.605628 | 1.605653 | 19 |
| 18 | 20 | 14 | 16 | 1.605993 | 1.606018 | 19 |
| 19 | 38 | 14 | 17 | 1.605598 | 1.605627 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 2265.56 |
| System | 398.72 |
| Elapsed | 2793.22 |
Report data
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