GENERAL INFO
| Title: | /SiMoW Si01Mo01W02O13-1H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114674 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO13SiW2 |
| 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: | -3 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.03 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.02 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.04 |
| Elapsed | 1.27 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.74 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -112.9954 | eV |
| Kinetic Energy | 132.0342 | eV |
| Coulomb (Steric+OrbInt) Energy | -20.5743 | eV |
| XC Energy | -134.9520 | eV |
| Solvation | -15.7241 | eV |
| Total Bonding Energy | -152.2116 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030381 |
| Orthogonalized Fragments: | 0.00018488315893 |
| SCF: | 0.00012413601493 |
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 |
|---|---|---|---|
| 0.05235022 | 2.71071667 | -7.86824723 | 8.32226170 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 6.59601024 | 4.61760794 | 3.95136565 | 19.61150073 | 10.42605121 | -26.20751097 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.450602 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.530 | 34.839 | 77.227 | 157.596 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.989 | 46.766 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 65.589 | 71.551 | |
| G (kJ.mol-1 // kcal.mol-1) | -14684.6 // -3509.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.984087 | 0.183269 | -1.310803 |
| O | 1.132375 | 1.596075 | -1.432605 |
| O | 0.870741 | -1.835971 | -1.377418 |
| O | -1.685703 | -2.545040 | 0.186686 |
| O | 2.790887 | -0.273378 | -2.607159 |
| O | 3.061804 | -0.253288 | 0.149172 |
| O | -1.241873 | 2.585686 | -2.470642 |
| O | -1.144475 | 2.719807 | 0.300538 |
| O | -1.597843 | -2.256620 | -2.565246 |
| O | 0.051369 | -0.025212 | 0.096061 |
| O | 0.866735 | -1.218003 | 2.489496 |
| O | -1.635439 | 0.050757 | 2.272708 |
| O | 0.708754 | 1.464163 | 2.251342 |
| W | -0.771352 | 1.673587 | -1.047673 |
| W | 1.869379 | -0.189381 | -1.114046 |
| Mo | -1.052638 | -1.541071 | -1.067918 |
| Si | -0.074236 | -0.042969 | 1.989601 |
| H | 0.102002 | 2.155787 | 1.912606 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,-1 | 21 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.984087 | 0.183269 | -1.310803 | 0.3190251E+03 |
| 2 | 1.132375 | 1.596075 | -1.432605 | 0.3189662E+03 |
| 3 | 0.870741 | -1.835971 | -1.377418 | 0.3190226E+03 |
| 4 | -1.685703 | -2.545040 | 0.186686 | 0.3194838E+03 |
| 5 | 2.790887 | -0.273378 | -2.607159 | 0.3192803E+03 |
| 6 | 3.061804 | -0.253288 | 0.149172 | 0.3193360E+03 |
| 7 | -1.241873 | 2.585686 | -2.470642 | 0.3192864E+03 |
| 8 | -1.144475 | 2.719807 | 0.300538 | 0.3193074E+03 |
| 9 | -1.597843 | -2.256620 | -2.565246 | 0.3194222E+03 |
| 10 | 0.051369 | -0.025212 | 0.096061 | 0.3188494E+03 |
| 11 | 0.866735 | -1.218003 | 2.489496 | 0.3187990E+03 |
| 12 | -1.635439 | 0.050757 | 2.272708 | 0.3188068E+03 |
| 13 | 0.708754 | 1.464163 | 2.251342 | 0.3186329E+03 |
| 14 | -0.771352 | 1.673587 | -1.047673 | 0.4361415E+07 |
| 15 | 1.869379 | -0.189381 | -1.114046 | 0.4361415E+07 |
| 16 | -1.052638 | -1.541071 | -1.067918 | 0.1240646E+06 |
| 17 | -0.074236 | -0.042969 | 1.989601 | 0.1943609E+04 |
| 18 | 0.102002 | 2.155787 | 1.912606 | 0.4695397E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -1.405506 | 0.872990 | -1.178338 | 0.1461861E+00 | 0.5390504E+00 | 0.1067769E+01 | 0.5185938E+01 | 0.7075356E-01 | 0.2063201E+00 | -0.2778777E+00 | -0.7155754E-01 |
| 20 | -0.973595 | 2.240610 | -0.317313 | 0.2384270E+00 | 0.8508160E+00 | 0.3002177E+01 | 0.7425116E+01 | 0.4315858E-02 | 0.4050280E+00 | -0.5973519E+00 | -0.1923240E+00 |
| 21 | -1.024362 | 2.163750 | -1.817981 | 0.2326113E+00 | 0.8979385E+00 | 0.3013079E+01 | 0.6751775E+01 | 0.2968697E-01 | 0.4022680E+00 | -0.5800514E+00 | -0.1777834E+00 |
| 22 | -0.343806 | 0.788557 | -0.451589 | 0.7844581E-01 | 0.2955372E+00 | 0.2618051E+00 | 0.3351845E+01 | 0.2926113E-01 | 0.9053099E-01 | -0.1071777E+00 | -0.1664668E-01 |
| 26 | 0.240099 | 1.617981 | -1.242258 | 0.1440944E+00 | 0.5336519E+00 | 0.1039771E+01 | 0.5114075E+01 | 0.6745776E-01 | 0.2026560E+00 | -0.2718990E+00 | -0.6924301E-01 |
| 27 | 2.364001 | -0.234309 | -1.922104 | 0.2313678E+00 | 0.8936505E+00 | 0.2980860E+01 | 0.6723834E+01 | 0.3295667E-01 | 0.3993066E+00 | -0.5752006E+00 | -0.1758940E+00 |
| 28 | -0.037624 | -1.679691 | -1.220736 | 0.1277184E+00 | 0.4626845E+00 | 0.7722727E+00 | 0.4824113E+01 | 0.7123190E-01 | 0.1701158E+00 | -0.2245605E+00 | -0.5444472E-01 |
| 30 | -0.479956 | -0.753273 | -0.467454 | 0.7488104E-01 | 0.2786362E+00 | 0.2339775E+00 | 0.3289996E+01 | 0.3596850E-01 | 0.8463570E-01 | -0.9961236E-01 | -0.1497665E-01 |
| 31 | 1.327664 | -1.057419 | -1.244457 | 0.1445625E+00 | 0.5332884E+00 | 0.1042828E+01 | 0.5145297E+01 | 0.7001457E-01 | 0.2032117E+00 | -0.2731013E+00 | -0.6988961E-01 |
| 32 | 0.922473 | -0.102798 | -0.481162 | 0.8109547E-01 | 0.3085303E+00 | 0.2867856E+00 | 0.3393462E+01 | 0.3204750E-01 | 0.9504613E-01 | -0.1129597E+00 | -0.1791355E-01 |
| 33 | 0.321898 | -0.533214 | 2.194928 | 0.1628252E+00 | 0.9877027E+00 | 0.2557958E+01 | 0.3387321E+01 | 0.3103844E-01 | 0.3040199E+00 | -0.3611140E+00 | -0.5709418E-01 |
| 34 | -0.026745 | -0.037639 | 1.219828 | 0.7372779E-01 | 0.2585412E+00 | 0.2157921E+00 | 0.3455165E+01 | 0.4633745E-01 | 0.8031114E-01 | -0.9598698E-01 | -0.1567584E-01 |
| 35 | 1.465274 | 0.753029 | -1.272444 | 0.1390397E+00 | 0.5170787E+00 | 0.9637640E+00 | 0.4973031E+01 | 0.6663095E-01 | 0.1933235E+00 | -0.2573773E+00 | -0.6405379E-01 |
| 36 | -1.528366 | -0.626264 | -1.185317 | 0.1262416E+00 | 0.4592848E+00 | 0.7552442E+00 | 0.4766525E+01 | 0.6934811E-01 | 0.1677638E+00 | -0.2207064E+00 | -0.5294262E-01 |
| 37 | -0.334360 | 2.278595 | 1.259533 | 0.1781811E-01 | 0.6493860E-01 | 0.1139146E-01 | 0.1289871E+01 | 0.1190460E+00 | 0.1431320E-01 | -0.1239175E-01 | 0.1921450E-02 |
| 38 | 0.234876 | 0.582042 | 2.085283 | 0.1194657E+00 | 0.5538915E+00 | 0.1011748E+01 | 0.3605182E+01 | 0.7024157E-01 | 0.1755186E+00 | -0.2125643E+00 | -0.3704569E-01 |
| 39 | -0.726851 | -0.001161 | 2.103553 | 0.1616672E+00 | 0.9766559E+00 | 0.2498590E+01 | 0.3385126E+01 | 0.2204068E-01 | 0.3005303E+00 | -0.3568966E+00 | -0.5636631E-01 |
| 40 | 2.517329 | -0.224377 | -0.429880 | 0.2437374E+00 | 0.8660506E+00 | 0.3139311E+01 | 0.7567287E+01 | 0.3524418E-02 | 0.4174107E+00 | -0.6183087E+00 | -0.2008980E+00 |
| 41 | -1.393138 | -2.080202 | -0.395997 | 0.2342381E+00 | 0.8124788E+00 | 0.2838710E+01 | 0.7549133E+01 | 0.7950911E-02 | 0.3909761E+00 | -0.5788324E+00 | -0.1878564E+00 |
| 42 | -1.341727 | -1.920156 | -1.870209 | 0.2215934E+00 | 0.8447481E+00 | 0.2687979E+01 | 0.6619331E+01 | 0.3507986E-01 | 0.3737775E+00 | -0.5363680E+00 | -0.1625905E+00 |
| 43 | 0.239732 | 1.996075 | 1.990607 | 0.3364695E+00 | -0.1679198E+01 | 0.6183807E+01 | -0.6679658E+01 | 0.8987052E-02 | 0.1874865E+00 | -0.7947725E+00 | -0.6072859E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23 | -0.218269 | 1.466234 | 0.860436 | 0.9245456E-02 | 0.3661034E-01 | 0.9148957E-03 | 0.7665786E+00 | -0.1289282E+01 | 0.7271085E-02 | -0.5389587E-02 | 0.1881499E-02 |
| 24 | 0.548686 | 0.731043 | -0.740214 | 0.3912873E-01 | 0.1518399E+00 | 0.3097585E-01 | 0.2046698E+01 | -0.3927954E+01 | 0.3825541E-01 | -0.3855085E-01 | -0.2954400E-03 |
| 25 | -0.905925 | -0.034057 | -0.697715 | 0.3783685E-01 | 0.1462392E+00 | 0.2791550E-01 | 0.2009437E+01 | -0.3320532E+01 | 0.3661730E-01 | -0.3667480E-01 | -0.5750019E-04 |
| 29 | 0.326090 | -0.910968 | -0.724348 | 0.3819198E-01 | 0.1489312E+00 | 0.2880953E-01 | 0.2004077E+01 | -0.3308339E+01 | 0.3725810E-01 | -0.3728340E-01 | -0.2529815E-04 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 19 | 1 | 3 | 1.939334 | 1.939778 | 23 |
| 2 | 36 | 1 | 4 | 1.974826 | 1.975440 | 23 |
| 3 | 26 | 2 | 3 | 1.943799 | 1.944296 | 23 |
| 4 | 35 | 2 | 6 | 1.957679 | 1.958184 | 23 |
| 5 | 21 | 3 | 10 | 1.754467 | 1.754492 | 21 |
| 6 | 20 | 3 | 11 | 1.746846 | 1.746905 | 21 |
| 7 | 22 | 3 | 13 | 2.207015 | 2.207650 | 25 |
| 8 | 28 | 4 | 5 | 1.970315 | 1.970940 | 23 |
| 9 | 41 | 4 | 7 | 1.727065 | 1.727143 | 21 |
| 10 | 42 | 4 | 12 | 1.746783 | 1.746833 | 21 |
| 11 | 30 | 4 | 13 | 2.207149 | 2.207850 | 25 |
| 12 | 31 | 5 | 6 | 1.943683 | 1.944118 | 23 |
| 13 | 27 | 6 | 8 | 1.756593 | 1.756620 | 21 |
| 14 | 40 | 6 | 9 | 1.738299 | 1.738362 | 21 |
| 15 | 32 | 6 | 13 | 2.190085 | 2.190749 | 25 |
| 16 | 37 | 11 | 18 | 2.114377 | 2.149339 | 27 |
| 17 | 34 | 13 | 14 | 1.897785 | 1.897813 | 22 |
| 18 | 33 | 14 | 15 | 1.586199 | 1.586243 | 21 |
| 19 | 39 | 14 | 16 | 1.589430 | 1.589479 | 20 |
| 20 | 38 | 14 | 17 | 1.718438 | 1.718974 | 21 |
| 21 | 43 | 17 | 18 | 0.980426 | 0.980501 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1766.41 |
| System | 302.75 |
| Elapsed | 2163.08 |
Report data
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