GENERAL INFO
| Title: | /AsMoW As01Mo02W01O13-1H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115906 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsMo2O13W |
| 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 | 0.76 |
| System | 0.04 |
| Elapsed | 2.11 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.47 |
| System | 0.07 |
| Elapsed | 1.76 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.57 |
| System | 0.07 |
| Elapsed | 1.96 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.67 |
| System | 0.08 |
| Elapsed | 3.01 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.98 |
| System | 0.06 |
| Elapsed | 1.29 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -108.3293 | eV |
| Kinetic Energy | 137.1017 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.1469 | eV |
| XC Energy | -120.1802 | eV |
| Solvation | -7.0868 | eV |
| Total Bonding Energy | -142.6416 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000025091 |
| Orthogonalized Fragments: | 0.00015387572075 |
| SCF: | 0.00009202944823 |
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 |
|---|---|---|---|
| 1.37042863 | 4.32526371 | -4.58823606 | 6.45274290 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.33819602 | -1.40210297 | 0.15236513 | 12.48139856 | 4.71144780 | -16.81959458 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.414592 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.359 | 34.950 | 76.267 | 156.577 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.338 | 46.115 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.526 | 72.488 | |
| G (kJ.mol-1 // kcal.mol-1) | -13762.7 // -3289.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.923025 | 0.160668 | -1.443644 |
| O | 1.096479 | 1.554395 | -1.525495 |
| O | 0.825925 | -1.783257 | -1.524875 |
| O | -1.620574 | -2.456761 | 0.222427 |
| O | 2.961291 | -0.267498 | -2.559362 |
| O | 2.949893 | -0.263293 | 0.188051 |
| O | -1.312692 | 2.733332 | -2.413197 |
| O | -1.107716 | 2.609274 | 0.336112 |
| O | -1.704667 | -2.401222 | -2.539451 |
| O | 0.030434 | -0.057449 | 0.145292 |
| O | 0.934270 | -1.231932 | 2.610967 |
| O | -1.692116 | 0.025537 | 2.409216 |
| O | 0.719037 | 1.536973 | 2.317147 |
| Mo | -0.784301 | 1.708492 | -1.115657 |
| Mo | 1.904311 | -0.191771 | -1.182025 |
| W | -1.058659 | -1.554508 | -1.152337 |
| As | -0.078384 | -0.061155 | 2.012915 |
| H | 0.126893 | 2.188375 | 1.868618 |
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 | -1.923025 | 0.160668 | -1.443644 | 0.3190231E+03 |
| 2 | 1.096479 | 1.554395 | -1.525495 | 0.3190760E+03 |
| 3 | 0.825925 | -1.783257 | -1.524875 | 0.3190192E+03 |
| 4 | -1.620574 | -2.456761 | 0.222427 | 0.3193501E+03 |
| 5 | 2.961291 | -0.267498 | -2.559362 | 0.3194597E+03 |
| 6 | 2.949893 | -0.263293 | 0.188051 | 0.3195005E+03 |
| 7 | -1.312692 | 2.733332 | -2.413197 | 0.3194660E+03 |
| 8 | -1.107716 | 2.609274 | 0.336112 | 0.3194398E+03 |
| 9 | -1.704667 | -2.401222 | -2.539451 | 0.3193106E+03 |
| 10 | 0.030434 | -0.057449 | 0.145292 | 0.3189467E+03 |
| 11 | 0.934270 | -1.231932 | 2.610967 | 0.3192558E+03 |
| 12 | -1.692116 | 0.025537 | 2.409216 | 0.3192629E+03 |
| 13 | 0.719037 | 1.536973 | 2.317147 | 0.3189251E+03 |
| 14 | -0.784301 | 1.708492 | -1.115657 | 0.1240647E+06 |
| 15 | 1.904311 | -0.191771 | -1.182025 | 0.1240645E+06 |
| 16 | -1.058659 | -1.554508 | -1.152337 | 0.4361415E+07 |
| 17 | -0.078384 | -0.061155 | 2.012915 | 0.4276133E+05 |
| 18 | 0.126893 | 2.188375 | 1.868618 | 0.4589668E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -1.364166 | -2.044625 | -0.407369 | 0.2443931E+00 | 0.8673131E+00 | 0.3156556E+01 | 0.7590182E+01 | 0.1556104E-02 | 0.4188465E+00 | -0.6208648E+00 | -0.2020183E+00 |
| 20 | -1.407141 | -2.011040 | -1.902290 | 0.2360976E+00 | 0.9065735E+00 | 0.3095651E+01 | 0.6855346E+01 | 0.2722573E-01 | 0.4100487E+00 | -0.5934540E+00 | -0.1834053E+00 |
| 21 | -1.505842 | -0.636573 | -1.296216 | 0.1433870E+00 | 0.5429767E+00 | 0.1047441E+01 | 0.4985190E+01 | 0.5653255E-01 | 0.2032812E+00 | -0.2708182E+00 | -0.6753702E-01 |
| 23 | -0.864194 | -0.017471 | 2.203716 | 0.2000896E+00 | 0.5532745E+00 | 0.1531588E+01 | 0.8525376E+01 | 0.7455224E-02 | 0.2887488E+00 | -0.4391789E+00 | -0.1504302E+00 |
| 24 | -1.371992 | 0.882917 | -1.276943 | 0.1330425E+00 | 0.4963844E+00 | 0.8669132E+00 | 0.4813328E+01 | 0.5874564E-01 | 0.1822833E+00 | -0.2404704E+00 | -0.5818717E-01 |
| 25 | -1.066712 | 2.255239 | -1.809593 | 0.2278072E+00 | 0.8601362E+00 | 0.2827040E+01 | 0.6807561E+01 | 0.2132608E-01 | 0.3873323E+00 | -0.5596305E+00 | -0.1722982E+00 |
| 26 | -0.956255 | 2.190404 | -0.337422 | 0.2275820E+00 | 0.7942723E+00 | 0.2677001E+01 | 0.7359931E+01 | 0.6153179E-02 | 0.3759533E+00 | -0.5533385E+00 | -0.1773852E+00 |
| 28 | -0.307867 | 2.266302 | 1.275710 | 0.2150724E-01 | 0.7649741E-01 | 0.1783317E-01 | 0.1498330E+01 | 0.6986734E-01 | 0.1752533E-01 | -0.1592632E-01 | 0.1599018E-02 |
| 29 | -0.054026 | -1.662737 | -1.339714 | 0.1462655E+00 | 0.5528858E+00 | 0.1093025E+01 | 0.5060744E+01 | 0.5574667E-01 | 0.2087315E+00 | -0.2792416E+00 | -0.7051009E-01 |
| 31 | -0.496272 | -0.778873 | -0.469648 | 0.6777597E-01 | 0.2623000E+00 | 0.1931090E+00 | 0.2959882E+01 | 0.4378260E-02 | 0.7606571E-01 | -0.8655642E-01 | -0.1049071E-01 |
| 32 | -0.027191 | -0.060541 | 1.114310 | 0.1239004E+00 | 0.2673268E+00 | 0.4267190E+00 | 0.7937646E+01 | 0.8384478E-02 | 0.1329689E+00 | -0.1991060E+00 | -0.6613716E-01 |
| 33 | 0.416302 | -0.630445 | 2.302374 | 0.2021729E+00 | 0.5612563E+00 | 0.1580021E+01 | 0.8550474E+01 | 0.1175899E-01 | 0.2935014E+00 | -0.4466887E+00 | -0.1531873E+00 |
| 35 | 0.293201 | 0.711312 | 2.149155 | 0.1456432E+00 | 0.3154439E+00 | 0.6419115E+00 | 0.8807268E+01 | 0.6793757E-01 | 0.1683323E+00 | -0.2578036E+00 | -0.8947130E-01 |
| 36 | -0.366174 | 0.797382 | -0.458579 | 0.5695165E-01 | 0.2203330E+00 | 0.1299378E+00 | 0.2636600E+01 | 0.8620400E-02 | 0.6092757E-01 | -0.6677190E-01 | -0.5844329E-02 |
| 37 | 0.937795 | -0.121672 | -0.488599 | 0.5861137E-01 | 0.2292485E+00 | 0.1413141E+00 | 0.2658336E+01 | 0.3592482E-02 | 0.6360055E-01 | -0.6988899E-01 | -0.6288438E-02 |
| 38 | 2.468090 | -0.232100 | -1.918625 | 0.2266247E+00 | 0.8578033E+00 | 0.2802145E+01 | 0.6767126E+01 | 0.2544718E-01 | 0.3848365E+00 | -0.5552222E+00 | -0.1703857E+00 |
| 39 | 2.466010 | -0.230273 | -0.447701 | 0.2358753E+00 | 0.8160073E+00 | 0.2879746E+01 | 0.7604253E+01 | 0.1029212E-01 | 0.3945481E+00 | -0.5850944E+00 | -0.1905463E+00 |
| 40 | 1.323256 | -1.022512 | -1.350447 | 0.1317668E+00 | 0.4939204E+00 | 0.8525677E+00 | 0.4760282E+01 | 0.5744013E-01 | 0.1802868E+00 | -0.2370934E+00 | -0.5680665E-01 |
| 41 | 0.207843 | 1.612387 | -1.320546 | 0.1390883E+00 | 0.5192185E+00 | 0.9610675E+00 | 0.4955421E+01 | 0.5328326E-01 | 0.1937425E+00 | -0.2576804E+00 | -0.6393788E-01 |
| 42 | 0.258566 | 2.038677 | 1.969681 | 0.3298748E+00 | -0.1681556E+01 | 0.6076169E+01 | -0.6453822E+01 | 0.1719502E-01 | 0.1719266E+00 | -0.7642423E+00 | -0.5923157E+00 |
| 43 | 1.465386 | 0.722625 | -1.350847 | 0.1310583E+00 | 0.4924185E+00 | 0.8464500E+00 | 0.4732093E+01 | 0.5192686E-01 | 0.1791602E+00 | -0.2352157E+00 | -0.5605554E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | -0.856998 | 0.204622 | -0.711542 | 0.3363035E-01 | 0.1293715E+00 | 0.2149724E-01 | 0.1866352E+01 | -0.3110343E+01 | 0.3162244E-01 | -0.3090202E-01 | 0.7204246E-03 |
| 27 | -0.300714 | 1.392516 | 0.941237 | 0.9810392E-02 | 0.3892033E-01 | 0.1048378E-02 | 0.7960016E+00 | -0.1295791E+01 | 0.7777581E-02 | -0.5825081E-02 | 0.1952500E-02 |
| 30 | 0.527888 | -0.786480 | -0.751064 | 0.3356275E-01 | 0.1291368E+00 | 0.2128289E-01 | 0.1863485E+01 | -0.3050728E+01 | 0.3154964E-01 | -0.3081510E-01 | 0.7345467E-03 |
| 34 | 0.532644 | 0.694433 | -0.736942 | 0.3174608E-01 | 0.1221786E+00 | 0.2089406E-01 | 0.1795153E+01 | -0.5663218E+01 | 0.2950183E-01 | -0.2845900E-01 | 0.1042829E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 24 | 1 | 3 | 1.949365 | 1.949993 | 27 |
| 2 | 21 | 1 | 4 | 1.942632 | 1.943164 | 23 |
| 3 | 41 | 2 | 3 | 1.931074 | 1.931628 | 23 |
| 4 | 43 | 2 | 6 | 1.954396 | 1.954978 | 23 |
| 5 | 25 | 3 | 10 | 1.735830 | 1.735845 | 24 |
| 6 | 26 | 3 | 11 | 1.738861 | 1.738932 | 25 |
| 7 | 36 | 3 | 13 | 2.317829 | 2.318798 | 27 |
| 8 | 29 | 4 | 5 | 1.934624 | 1.935136 | 25 |
| 9 | 19 | 4 | 7 | 1.737752 | 1.737816 | 22 |
| 10 | 20 | 4 | 12 | 1.748811 | 1.748821 | 22 |
| 11 | 31 | 4 | 13 | 2.260786 | 2.261687 | 27 |
| 12 | 40 | 5 | 6 | 1.952764 | 1.953359 | 23 |
| 13 | 38 | 6 | 8 | 1.737814 | 1.737830 | 23 |
| 14 | 39 | 6 | 9 | 1.724954 | 1.725022 | 23 |
| 15 | 37 | 6 | 13 | 2.300266 | 2.301525 | 27 |
| 16 | 28 | 11 | 18 | 2.012459 | 2.036974 | 27 |
| 17 | 32 | 13 | 14 | 1.870794 | 1.870807 | 25 |
| 18 | 33 | 14 | 15 | 1.659474 | 1.659523 | 23 |
| 19 | 23 | 14 | 16 | 1.663941 | 1.663981 | 21 |
| 20 | 35 | 14 | 17 | 1.811754 | 1.812230 | 25 |
| 21 | 42 | 17 | 18 | 0.987997 | 0.988147 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 9729.75 |
| System | 88.64 |
| Elapsed | 9892.19 |
Report data
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