GENERAL INFO
| Title: | /PMoW P01Mo01W02O13-1H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115118 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO13PW2 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.03 |
| Elapsed | 138.34 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -120.4659 | eV |
| Kinetic Energy | 129.3641 | eV |
| Coulomb (Steric+OrbInt) Energy | -20.6710 | eV |
| XC Energy | -129.2510 | eV |
| Solvation | -7.2477 | eV |
| Total Bonding Energy | -148.2715 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022351 |
| Orthogonalized Fragments: | 0.00021542915400 |
| SCF: | 0.00013616812530 |
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 |
|---|---|---|---|
| -0.32025206 | 2.06615000 | -4.77373118 | 5.21153016 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.03666855 | 3.50325949 | 2.81021973 | 13.58221881 | 8.10527518 | -15.61888736 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.513206 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.543 | 34.893 | 72.320 | 152.755 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 46.000 | 47.777 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 63.841 | 69.803 | |
| G (kJ.mol-1 // kcal.mol-1) | -14294.2 // -3416.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.905122 | 0.184914 | -1.381286 |
| O | 1.105049 | 1.542553 | -1.488459 |
| O | 0.836970 | -1.776320 | -1.460630 |
| O | -1.631043 | -2.459743 | 0.255241 |
| O | 2.938747 | -0.288119 | -2.552877 |
| O | 2.994218 | -0.277254 | 0.197060 |
| O | -1.284202 | 2.731285 | -2.391047 |
| O | -1.079110 | 2.653123 | 0.361852 |
| O | -1.721572 | -2.398081 | -2.486090 |
| O | 0.062489 | -0.022531 | 0.215895 |
| O | 0.799428 | -1.116717 | 2.468345 |
| O | -1.554559 | 0.040408 | 2.228007 |
| O | 0.643633 | 1.411075 | 2.257282 |
| W | -0.768522 | 1.709468 | -1.076294 |
| W | 1.904985 | -0.198220 | -1.150135 |
| Mo | -1.069046 | -1.569215 | -1.108338 |
| P | -0.080036 | -0.029127 | 1.912520 |
| H | 0.074094 | 2.110702 | 1.853655 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,+1 | 4 |
| 3,-1 | 21 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.905122 | 0.184914 | -1.381286 | 0.3190131E+03 |
| 2 | 1.105049 | 1.542553 | -1.488459 | 0.3189536E+03 |
| 3 | 0.836970 | -1.776320 | -1.460630 | 0.3190102E+03 |
| 4 | -1.631043 | -2.459743 | 0.255241 | 0.3195134E+03 |
| 5 | 2.938747 | -0.288119 | -2.552877 | 0.3193223E+03 |
| 6 | 2.994218 | -0.277254 | 0.197060 | 0.3193592E+03 |
| 7 | -1.284202 | 2.731285 | -2.391047 | 0.3193293E+03 |
| 8 | -1.079110 | 2.653123 | 0.361852 | 0.3193049E+03 |
| 9 | -1.721572 | -2.398081 | -2.486090 | 0.3194671E+03 |
| 10 | 0.062489 | -0.022531 | 0.215895 | 0.3187667E+03 |
| 11 | 0.799428 | -1.116717 | 2.468345 | 0.3189397E+03 |
| 12 | -1.554559 | 0.040408 | 2.228007 | 0.3189489E+03 |
| 13 | 0.643633 | 1.411075 | 2.257282 | 0.3187208E+03 |
| 14 | -0.768522 | 1.709468 | -1.076294 | 0.4361415E+07 |
| 15 | 1.904985 | -0.198220 | -1.150135 | 0.4361415E+07 |
| 16 | -1.069046 | -1.569215 | -1.108338 | 0.1240645E+06 |
| 17 | -0.080036 | -0.029127 | 1.912520 | 0.2439751E+04 |
| 18 | 0.074094 | 2.110702 | 1.853655 | 0.4555552E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | 0.296248 | -0.883648 | -0.679152 | 0.3212359E-01 | 0.1244848E+00 | 0.2024566E-01 | 0.1796953E+01 | -0.3432210E+01 | 0.3006803E-01 | -0.2901485E-01 | 0.1053177E-02 |
| 20 | -0.862630 | -0.074260 | -0.648804 | 0.3236519E-01 | 0.1247546E+00 | 0.2040330E-01 | 0.1815600E+01 | -0.3390080E+01 | 0.3023011E-01 | -0.2927158E-01 | 0.9585295E-03 |
| 29 | 0.550495 | 0.697843 | -0.683595 | 0.3341657E-01 | 0.1303143E+00 | 0.2309157E-01 | 0.1833261E+01 | -0.4407298E+01 | 0.3167322E-01 | -0.3076787E-01 | 0.9053537E-03 |
| 35 | -0.263579 | 1.418528 | 0.889218 | 0.1107707E-01 | 0.4771786E-01 | 0.1541797E-02 | 0.7948905E+00 | -0.1282041E+01 | 0.9533412E-02 | -0.7137361E-02 | 0.2396052E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -0.682688 | 0.002861 | 2.037213 | 0.2238478E+00 | 0.9766485E+00 | 0.3293683E+01 | 0.5822772E+01 | 0.1412654E-01 | 0.3997248E+00 | -0.5552875E+00 | -0.1555627E+00 |
| 22 | -0.022194 | -0.025045 | 1.231287 | 0.1456691E+00 | 0.2688432E+00 | 0.5811315E+00 | 0.1033697E+02 | 0.1635062E-01 | 0.1605999E+00 | -0.2539889E+00 | -0.9338905E-01 |
| 23 | -0.062074 | -1.661772 | -1.282189 | 0.1323561E+00 | 0.5003891E+00 | 0.8681183E+00 | 0.4733820E+01 | 0.5432803E-01 | 0.1820962E+00 | -0.2390951E+00 | -0.5699891E-01 |
| 24 | 1.325343 | -1.030589 | -1.304298 | 0.1472881E+00 | 0.5621942E+00 | 0.1118848E+01 | 0.5035078E+01 | 0.5390042E-01 | 0.2116445E+00 | -0.2827405E+00 | -0.7109596E-01 |
| 25 | -0.488484 | -0.772060 | -0.418602 | 0.5529599E-01 | 0.2134306E+00 | 0.1217739E+00 | 0.2591269E+01 | 0.1306693E-01 | 0.5861577E-01 | -0.6387389E-01 | -0.5258121E-02 |
| 26 | 0.283358 | -0.471869 | 2.136318 | 0.2258808E+00 | 0.9973164E+00 | 0.3420521E+01 | 0.5788675E+01 | 0.2653937E-01 | 0.4067669E+00 | -0.5642047E+00 | -0.1574378E+00 |
| 27 | 0.954654 | -0.106716 | -0.429759 | 0.6107897E-01 | 0.2370130E+00 | 0.1525661E+00 | 0.2754189E+01 | 0.8094209E-02 | 0.6670128E-01 | -0.7414931E-01 | -0.7448029E-02 |
| 28 | 0.197878 | 0.557100 | 2.037173 | 0.1688683E+00 | 0.3833269E+00 | 0.1040911E+01 | 0.9274504E+01 | 0.6834181E-01 | 0.2120198E+00 | -0.3282078E+00 | -0.1161880E+00 |
| 30 | 2.463329 | -0.246666 | -1.908509 | 0.2387094E+00 | 0.9073969E+00 | 0.3143971E+01 | 0.6975870E+01 | 0.2814412E-01 | 0.4149779E+00 | -0.6031067E+00 | -0.1881287E+00 |
| 31 | 2.497091 | -0.241334 | -0.419867 | 0.2467159E+00 | 0.8735719E+00 | 0.3217520E+01 | 0.7655549E+01 | 0.2884318E-02 | 0.4242483E+00 | -0.6301037E+00 | -0.2058554E+00 |
| 32 | -0.342319 | 0.814974 | -0.396897 | 0.6002232E-01 | 0.2282652E+00 | 0.1423558E+00 | 0.2777760E+01 | 0.1496338E-01 | 0.6446361E-01 | -0.7186092E-01 | -0.7397316E-02 |
| 33 | -1.047247 | 2.261523 | -1.787110 | 0.2397708E+00 | 0.9105887E+00 | 0.3169811E+01 | 0.7003010E+01 | 0.2379266E-01 | 0.4174674E+00 | -0.6072875E+00 | -0.1898202E+00 |
| 34 | -0.936090 | 2.220005 | -0.296678 | 0.2380073E+00 | 0.8496163E+00 | 0.2992899E+01 | 0.7413798E+01 | 0.8791520E-02 | 0.4040562E+00 | -0.5957083E+00 | -0.1916521E+00 |
| 36 | -0.324911 | 2.235627 | 1.279168 | 0.2448780E-01 | 0.8516274E-01 | 0.2338489E-01 | 0.1670885E+01 | 0.7874211E-01 | 0.2012284E-01 | -0.1895499E-01 | 0.1167846E-02 |
| 37 | 1.466668 | 0.721280 | -1.317802 | 0.1414123E+00 | 0.5443839E+00 | 0.1031572E+01 | 0.4858696E+01 | 0.5088480E-01 | 0.2009388E+00 | -0.2657816E+00 | -0.6484283E-01 |
| 38 | -1.417590 | -2.011381 | -1.845305 | 0.2282870E+00 | 0.8572257E+00 | 0.2828654E+01 | 0.6854669E+01 | 0.2534167E-01 | 0.3877042E+00 | -0.5611020E+00 | -0.1733978E+00 |
| 39 | -1.371305 | -2.047638 | -0.377487 | 0.2370612E+00 | 0.8203055E+00 | 0.2911424E+01 | 0.7627902E+01 | 0.8887907E-02 | 0.3974347E+00 | -0.5897930E+00 | -0.1923583E+00 |
| 40 | -1.494332 | -0.638217 | -1.240052 | 0.1283320E+00 | 0.4843672E+00 | 0.8090598E+00 | 0.4645118E+01 | 0.5482553E-01 | 0.1744755E+00 | -0.2278592E+00 | -0.5338369E-01 |
| 41 | 0.228294 | 1.606058 | -1.284553 | 0.1488730E+00 | 0.5690672E+00 | 0.1149525E+01 | 0.5063797E+01 | 0.5161587E-01 | 0.2149129E+00 | -0.2875590E+00 | -0.7264611E-01 |
| 42 | 0.199845 | 1.951370 | 1.943957 | 0.3287937E+00 | -0.1696178E+01 | 0.6087675E+01 | -0.6363279E+01 | 0.1311518E-01 | 0.1670226E+00 | -0.7580896E+00 | -0.5910670E+00 |
| 43 | -1.362557 | 0.889412 | -1.228019 | 0.1493624E+00 | 0.5675077E+00 | 0.1148443E+01 | 0.5105561E+01 | 0.5631466E-01 | 0.2153115E+00 | -0.2887460E+00 | -0.7343456E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 43 | 1 | 3 | 1.925914 | 1.926426 | 23 |
| 2 | 40 | 1 | 4 | 1.962268 | 1.962952 | 23 |
| 3 | 41 | 2 | 3 | 1.925620 | 1.926153 | 23 |
| 4 | 37 | 2 | 6 | 1.945418 | 1.945974 | 23 |
| 5 | 33 | 3 | 10 | 1.743161 | 1.743166 | 21 |
| 6 | 34 | 3 | 11 | 1.747917 | 1.747972 | 21 |
| 7 | 32 | 3 | 13 | 2.315201 | 2.315916 | 27 |
| 8 | 23 | 4 | 5 | 1.949332 | 1.949987 | 23 |
| 9 | 39 | 4 | 7 | 1.722855 | 1.722928 | 21 |
| 10 | 38 | 4 | 12 | 1.735226 | 1.735236 | 21 |
| 11 | 25 | 4 | 13 | 2.329420 | 2.330188 | 27 |
| 12 | 24 | 5 | 6 | 1.930664 | 1.931156 | 23 |
| 13 | 30 | 6 | 8 | 1.744830 | 1.744837 | 21 |
| 14 | 31 | 6 | 9 | 1.734246 | 1.734303 | 21 |
| 15 | 27 | 6 | 13 | 2.300369 | 2.301389 | 27 |
| 16 | 36 | 11 | 18 | 1.962034 | 1.988671 | 26 |
| 17 | 22 | 13 | 14 | 1.702613 | 1.702623 | 22 |
| 18 | 26 | 14 | 15 | 1.505075 | 1.505186 | 19 |
| 19 | 21 | 14 | 16 | 1.509499 | 1.509619 | 19 |
| 20 | 28 | 14 | 17 | 1.648254 | 1.648900 | 20 |
| 21 | 42 | 17 | 18 | 0.988315 | 0.988480 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2122.41 |
| System | 163.61 |
| Elapsed | 2571.45 |
Report data
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