GENERAL INFO
| Title: | /PMoW P00Mo02W01O09-2H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115094 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo2O9W |
| 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 | 0.36 |
| System | 0.01 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.81 |
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
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 | -84.0944 | eV |
| Kinetic Energy | 81.0620 | eV |
| Coulomb (Steric+OrbInt) Energy | -20.7949 | eV |
| XC Energy | -60.5885 | eV |
| Solvation | -10.1364 | eV |
| Total Bonding Energy | -94.5522 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019828 |
| Orthogonalized Fragments: | 0.00013601358745 |
| SCF: | 0.00008548450524 |
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 |
|---|---|---|---|
| -17.12585210 | -0.84725343 | -1.16536314 | 17.18635272 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 29.22481345 | -15.63320790 | -4.68221717 | -0.35309750 | -0.20738769 | -28.87171596 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.259460 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.665 | 33.895 | 55.460 | 134.020 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 38.930 | 40.707 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 47.710 | 53.672 | |
| G (kJ.mol-1 // kcal.mol-1) | -9117.3 // -2179.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.470879 | -0.656228 | -1.044020 |
| O | -0.976398 | 1.802012 | -0.275288 |
| O | 0.486019 | -0.799233 | -1.047449 |
| O | -1.080142 | -3.355729 | -0.321943 |
| O | 1.720652 | 1.902023 | -1.677756 |
| O | 1.746079 | 1.145593 | 0.919510 |
| O | -3.457509 | 2.040490 | -1.666593 |
| O | -3.611842 | 1.320094 | 1.098288 |
| O | -1.024819 | -2.372241 | -2.922351 |
| Mo | -2.685253 | 1.146767 | -0.470771 |
| Mo | 0.825645 | 1.059332 | -0.505119 |
| W | -1.017552 | -1.815316 | -1.320039 |
| H | -0.982376 | -3.311859 | 0.660472 |
| H | -4.440124 | 1.858294 | 1.152260 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,-1 | 14 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.470879 | -0.656228 | -1.044020 | 0.3189581E+03 |
| 2 | -0.976398 | 1.802012 | -0.275288 | 0.3190483E+03 |
| 3 | 0.486019 | -0.799233 | -1.047449 | 0.3189586E+03 |
| 4 | -1.080142 | -3.355729 | -0.321943 | 0.3188067E+03 |
| 5 | 1.720652 | 1.902023 | -1.677756 | 0.3196752E+03 |
| 6 | 1.746079 | 1.145593 | 0.919510 | 0.3196821E+03 |
| 7 | -3.457509 | 2.040490 | -1.666593 | 0.3197777E+03 |
| 8 | -3.611842 | 1.320094 | 1.098288 | 0.3189119E+03 |
| 9 | -1.024819 | -2.372241 | -2.922351 | 0.3195981E+03 |
| 10 | -2.685253 | 1.146767 | -0.470771 | 0.1240646E+06 |
| 11 | 0.825645 | 1.059332 | -0.505119 | 0.1240636E+06 |
| 12 | -1.017552 | -1.815316 | -1.320039 | 0.4361415E+07 |
| 13 | -0.982376 | -3.311859 | 0.660472 | 0.4325235E+00 |
| 14 | -4.440124 | 1.858294 | 1.152260 | 0.4340084E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -2.557307 | 0.196195 | -0.771544 | 0.1417953E+00 | 0.5924902E+00 | 0.1118646E+01 | 0.4484371E+01 | 0.2456162E-01 | 0.2094544E+00 | -0.2707863E+00 | -0.6133190E-01 |
| 16 | -3.199606 | 1.258916 | 0.344151 | 0.1777246E+00 | 0.6584034E+00 | 0.1669756E+01 | 0.5879862E+01 | 0.1125604E+00 | 0.2710389E+00 | -0.3774770E+00 | -0.1064381E+00 |
| 18 | -3.100433 | 1.627556 | -1.114337 | 0.2642683E+00 | 0.8980722E+00 | 0.3671853E+01 | 0.8350459E+01 | 0.3362789E-02 | 0.4621502E+00 | -0.6997823E+00 | -0.2376321E+00 |
| 19 | -0.128231 | 1.437553 | -0.386942 | 0.1213522E+00 | 0.5209413E+00 | 0.8150274E+00 | 0.3934630E+01 | 0.2331772E-01 | 0.1722282E+00 | -0.2142211E+00 | -0.4199287E-01 |
| 20 | 0.634063 | 0.083230 | -0.787431 | 0.1199820E+00 | 0.5198230E+00 | 0.8033315E+00 | 0.3869168E+01 | 0.2224805E-01 | 0.1704406E+00 | -0.2109254E+00 | -0.4048485E-01 |
| 21 | -1.046055 | -2.621929 | -0.760025 | 0.1869275E+00 | 0.7043007E+00 | 0.1891583E+01 | 0.5979206E+01 | 0.1299063E+00 | 0.2928484E+00 | -0.4096217E+00 | -0.1167732E+00 |
| 22 | -1.773389 | 1.481728 | -0.372899 | 0.1683524E+00 | 0.6789633E+00 | 0.1561937E+01 | 0.5209538E+01 | 0.2150957E-01 | 0.2605391E+00 | -0.3513373E+00 | -0.9079826E-01 |
| 23 | 1.308867 | 1.513182 | -1.133852 | 0.2524946E+00 | 0.8502705E+00 | 0.3287099E+01 | 0.8174782E+01 | 0.3864402E-02 | 0.4313274E+00 | -0.6500872E+00 | -0.2187598E+00 |
| 24 | 1.322562 | 1.107410 | 0.259692 | 0.2527817E+00 | 0.8495529E+00 | 0.3293579E+01 | 0.8197202E+01 | 0.3522274E-02 | 0.4317570E+00 | -0.6511257E+00 | -0.2193688E+00 |
| 25 | -1.785627 | -1.186754 | -1.168211 | 0.1616631E+00 | 0.6696655E+00 | 0.1498748E+01 | 0.4936738E+01 | 0.3276087E-01 | 0.2493594E+00 | -0.3313024E+00 | -0.8194302E-01 |
| 26 | -1.021260 | -2.118375 | -2.192811 | 0.2727641E+00 | 0.9420265E+00 | 0.3910626E+01 | 0.8391935E+01 | 0.5730929E-02 | 0.4863971E+00 | -0.7372876E+00 | -0.2508905E+00 |
| 27 | -0.217975 | -1.260430 | -1.171561 | 0.1820132E+00 | 0.7440069E+00 | 0.1903439E+01 | 0.5414282E+01 | 0.2399590E-01 | 0.2918454E+00 | -0.3976891E+00 | -0.1058437E+00 |
| 28 | -4.260695 | 1.742696 | 1.136577 | 0.3191375E+00 | -0.1789069E+01 | 0.6258746E+01 | -0.5740492E+01 | 0.3003081E-02 | 0.1297442E+00 | -0.7067557E+00 | -0.5770115E+00 |
| 29 | -1.003100 | -3.316534 | 0.447585 | 0.3192538E+00 | -0.1786864E+01 | 0.6176614E+01 | -0.5751069E+01 | 0.5508319E-02 | 0.1303717E+00 | -0.7074593E+00 | -0.5770876E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | -0.937534 | 0.153867 | -0.768530 | 0.8799314E-02 | 0.3064934E-01 | 0.7154453E-03 | 0.8432184E+00 | -0.1368918E+01 | 0.6185060E-02 | -0.4707786E-02 | 0.1477275E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 15 | 1 | 3 | 1.904038 | 1.904378 | 23 |
| 2 | 25 | 1 | 4 | 1.879317 | 1.879570 | 23 |
| 3 | 22 | 2 | 3 | 1.840582 | 1.840894 | 22 |
| 4 | 19 | 2 | 6 | 1.962589 | 1.962887 | 23 |
| 5 | 18 | 3 | 10 | 1.680806 | 1.680815 | 21 |
| 6 | 16 | 3 | 11 | 1.830452 | 1.832093 | 23 |
| 7 | 27 | 4 | 5 | 1.835063 | 1.835287 | 22 |
| 8 | 21 | 4 | 7 | 1.836570 | 1.838028 | 22 |
| 9 | 26 | 4 | 12 | 1.696355 | 1.696367 | 21 |
| 10 | 20 | 5 | 6 | 1.965638 | 1.965927 | 23 |
| 11 | 23 | 6 | 8 | 1.698894 | 1.699026 | 21 |
| 12 | 24 | 6 | 9 | 1.698296 | 1.698455 | 21 |
| 13 | 29 | 7 | 13 | 0.988241 | 0.988630 | 16 |
| 14 | 28 | 11 | 14 | 0.989254 | 0.989561 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1107.17 |
| System | 126.08 |
| Elapsed | 1287.63 |
Report data
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