GENERAL INFO
| Title: | /PMoW P01Mo02W01O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115018 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo2O13PW |
| 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: | -1 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.62 |
| System | 0.01 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.05 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -118.4865 | eV |
| Kinetic Energy | 130.0222 | eV |
| Coulomb (Steric+OrbInt) Energy | -34.7829 | eV |
| XC Energy | -120.9956 | eV |
| Solvation | -2.3361 | eV |
| Total Bonding Energy | -146.5788 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024649 |
| Orthogonalized Fragments: | 0.00020914147373 |
| SCF: | 0.00011739477011 |
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 |
|---|---|---|---|
| 2.10835488 | -1.25498248 | 1.11881330 | 2.69664319 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -5.35691282 | -0.41500860 | 5.86069135 | 4.57553311 | -4.08290711 | 0.78137972 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.801209 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.160 | 34.730 | 77.608 | 157.497 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 53.211 | 54.988 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.022 | 71.984 | |
| G (kJ.mol-1 // kcal.mol-1) | -14106.6 // -3371.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.855785 | 0.170132 | -1.370968 |
| O | 1.071942 | 1.512824 | -1.554986 |
| O | 0.829074 | -1.730747 | -1.472097 |
| O | -1.562552 | -2.439936 | 0.308684 |
| O | 3.027266 | -0.296321 | -2.593377 |
| O | 3.005473 | -0.233236 | 0.134771 |
| O | -1.335528 | 2.766460 | -2.400978 |
| O | -1.044799 | 2.645224 | 0.339732 |
| O | -1.752078 | -2.486086 | -2.415746 |
| O | 0.085490 | -0.001663 | 0.344838 |
| O | 1.113923 | -0.863973 | 2.501167 |
| O | -1.375430 | -0.089876 | 2.514013 |
| O | 0.633154 | 1.575085 | 2.264052 |
| W | -0.773582 | 1.729648 | -1.129200 |
| Mo | -1.064095 | -1.595363 | -1.106482 |
| Mo | 1.965716 | -0.190558 | -1.237105 |
| P | -0.019456 | 0.132843 | 1.928907 |
| H | 0.107235 | 2.245934 | 1.750519 |
| H | 0.755631 | -1.342992 | 3.277154 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,+1 | 5 |
| 3,-1 | 23 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.855785 | 0.170132 | -1.370968 | 0.3189952E+03 |
| 2 | 1.071942 | 1.512824 | -1.554986 | 0.3189909E+03 |
| 3 | 0.829074 | -1.730747 | -1.472097 | 0.3190511E+03 |
| 4 | -1.562552 | -2.439936 | 0.308684 | 0.3195236E+03 |
| 5 | 3.027266 | -0.296321 | -2.593377 | 0.3195034E+03 |
| 6 | 3.005473 | -0.233236 | 0.134771 | 0.3195195E+03 |
| 7 | -1.335528 | 2.766460 | -2.400978 | 0.3193609E+03 |
| 8 | -1.044799 | 2.645224 | 0.339732 | 0.3192910E+03 |
| 9 | -1.752078 | -2.486086 | -2.415746 | 0.3194988E+03 |
| 10 | 0.085490 | -0.001663 | 0.344838 | 0.3187362E+03 |
| 11 | 1.113923 | -0.863973 | 2.501167 | 0.3186799E+03 |
| 12 | -1.375430 | -0.089876 | 2.514013 | 0.3190145E+03 |
| 13 | 0.633154 | 1.575085 | 2.264052 | 0.3187156E+03 |
| 14 | -0.773582 | 1.729648 | -1.129200 | 0.4361415E+07 |
| 15 | -1.064095 | -1.595363 | -1.106482 | 0.1240645E+06 |
| 16 | 1.965716 | -0.190558 | -1.237105 | 0.1240645E+06 |
| 17 | -0.019456 | 0.132843 | 1.928907 | 0.2439679E+04 |
| 18 | 0.107235 | 2.245934 | 1.750519 | 0.4421923E+00 |
| 19 | 0.755631 | -1.342992 | 3.277154 | 0.4566141E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.820041 | -0.123434 | -0.564263 | 0.2746643E-01 | 0.1061903E+00 | 0.1456101E-01 | 0.1622552E+01 | -0.3278182E+01 | 0.2487753E-01 | -0.2320747E-01 | 0.1670055E-02 |
| 23 | 0.702306 | 0.564986 | -0.646624 | 0.2624418E-01 | 0.1005568E+00 | 0.1274772E-01 | 0.1588266E+01 | -0.2952367E+01 | 0.2341410E-01 | -0.2168899E-01 | 0.1725110E-02 |
| 28 | -0.289251 | 1.454159 | 0.900760 | 0.1252229E-01 | 0.5375764E-01 | 0.2155615E-02 | 0.8655912E+00 | -0.1372400E+01 | 0.1089845E-01 | -0.8357482E-02 | 0.2540964E-02 |
| 31 | 1.746260 | -0.456443 | 1.126220 | 0.5605575E-02 | 0.2549629E-01 | 0.6865415E-03 | 0.4780827E+00 | -0.2081858E+01 | 0.4757271E-02 | -0.3140469E-02 | 0.1616802E-02 |
| 32 | 0.527623 | -0.745842 | -0.604914 | 0.2585427E-01 | 0.1019386E+00 | 0.1444435E-01 | 0.1528135E+01 | -0.6514248E+01 | 0.2348044E-01 | -0.2147621E-01 | 0.2004221E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | 1.001056 | -0.088208 | -0.411211 | 0.3855853E-01 | 0.1551888E+00 | 0.5546933E-01 | 0.1954131E+01 | 0.3272208E-01 | 0.3850059E-01 | -0.3820399E-01 | 0.2965995E-03 |
| 22 | 0.425505 | -0.272574 | 2.170521 | 0.1814940E+00 | 0.4796789E+00 | 0.1437727E+01 | 0.8357949E+01 | 0.8810416E-01 | 0.2469936E+00 | -0.3740675E+00 | -0.1270739E+00 |
| 24 | 0.232703 | 0.719410 | 2.049985 | 0.1813435E+00 | 0.4612129E+00 | 0.1370563E+01 | 0.8680574E+01 | 0.8109606E-01 | 0.2436852E+00 | -0.3720672E+00 | -0.1283820E+00 |
| 25 | 1.966996 | -0.546913 | 1.270041 | 0.5735208E-02 | 0.2533994E-01 | 0.1028477E-02 | 0.4997154E+00 | 0.6921349E+00 | 0.4750939E-02 | -0.3166892E-02 | 0.1584047E-02 |
| 26 | 2.534825 | -0.247156 | -1.962051 | 0.2344064E+00 | 0.8486842E+00 | 0.2916879E+01 | 0.7235738E+01 | 0.1829531E-01 | 0.3973164E+00 | -0.5824617E+00 | -0.1851453E+00 |
| 27 | 2.524448 | -0.213714 | -0.501454 | 0.2379603E+00 | 0.8192865E+00 | 0.2925664E+01 | 0.7685727E+01 | 0.6454203E-02 | 0.3989150E+00 | -0.5930083E+00 | -0.1940933E+00 |
| 29 | -0.063402 | -1.651168 | -1.288613 | 0.1364410E+00 | 0.5288792E+00 | 0.9493533E+00 | 0.4711562E+01 | 0.3945783E-01 | 0.1919735E+00 | -0.2517272E+00 | -0.5975371E-01 |
| 30 | -0.477521 | -0.775828 | -0.347838 | 0.4104352E-01 | 0.1635985E+00 | 0.6355997E-01 | 0.2057035E+01 | 0.3409137E-01 | 0.4128840E-01 | -0.4167719E-01 | -0.3887833E-03 |
| 33 | -0.574160 | 0.041032 | 2.168687 | 0.2315238E+00 | 0.1078055E+01 | 0.3734267E+01 | 0.5579965E+01 | 0.1026322E-01 | 0.4303222E+00 | -0.5911305E+00 | -0.1608083E+00 |
| 34 | -0.291702 | 2.319439 | 1.233148 | 0.3048640E-01 | 0.1002358E+00 | 0.3741040E-01 | 0.2045349E+01 | 0.5278427E-01 | 0.2524834E-01 | -0.2543774E-01 | -0.1894004E-03 |
| 35 | -1.465804 | -0.658135 | -1.234491 | 0.1297545E+00 | 0.5053767E+00 | 0.8524006E+00 | 0.4534562E+01 | 0.4076321E-01 | 0.1797154E+00 | -0.2330865E+00 | -0.5337118E-01 |
| 36 | -0.333974 | 0.841264 | -0.354052 | 0.4496705E-01 | 0.1715791E+00 | 0.7212609E-01 | 0.2283702E+01 | 0.2706710E-01 | 0.4492300E-01 | -0.4695122E-01 | -0.2028222E-02 |
| 37 | 1.353722 | -0.994619 | -1.349733 | 0.1379753E+00 | 0.5358380E+00 | 0.9740903E+00 | 0.4737857E+01 | 0.4062657E-01 | 0.1950865E+00 | -0.2562135E+00 | -0.6112700E-01 |
| 38 | -1.078174 | 2.291602 | -1.816731 | 0.2457123E+00 | 0.9071529E+00 | 0.3272098E+01 | 0.7322243E+01 | 0.1814535E-01 | 0.4279585E+00 | -0.6291289E+00 | -0.2011703E+00 |
| 39 | -0.918656 | 2.224393 | -0.332911 | 0.2355620E+00 | 0.8415968E+00 | 0.2928025E+01 | 0.7356727E+01 | 0.1258378E-01 | 0.3982410E+00 | -0.5860829E+00 | -0.1878418E+00 |
| 40 | 0.209944 | 1.600626 | -1.345623 | 0.1549537E+00 | 0.6047963E+00 | 0.1279084E+01 | 0.5093392E+01 | 0.3870360E-01 | 0.2291521E+00 | -0.3071051E+00 | -0.7795300E-01 |
| 41 | 0.221632 | 2.094248 | 1.863367 | 0.3203898E+00 | -0.1673085E+01 | 0.5837601E+01 | -0.6178641E+01 | 0.1133164E-01 | 0.1518771E+00 | -0.7220254E+00 | -0.5701483E+00 |
| 42 | 1.480681 | 0.700374 | -1.391619 | 0.1303605E+00 | 0.5116145E+00 | 0.8688727E+00 | 0.4514194E+01 | 0.3723298E-01 | 0.1814994E+00 | -0.2350951E+00 | -0.5359576E-01 |
| 43 | -1.338662 | 0.890516 | -1.248040 | 0.1525097E+00 | 0.5935272E+00 | 0.1227015E+01 | 0.5054385E+01 | 0.4314381E-01 | 0.2239176E+00 | -0.2994535E+00 | -0.7553585E-01 |
| 44 | 0.025673 | 0.080761 | 1.289427 | 0.1855697E+00 | 0.5748601E+00 | 0.1657369E+01 | 0.7237069E+01 | 0.1380040E-01 | 0.2691559E+00 | -0.3945968E+00 | -0.1254409E+00 |
| 45 | -1.432687 | -2.072483 | -1.806301 | 0.2337768E+00 | 0.8511308E+00 | 0.2911707E+01 | 0.7182667E+01 | 0.1858149E-01 | 0.3965797E+00 | -0.5803767E+00 | -0.1837970E+00 |
| 46 | 0.830795 | -1.234061 | 3.104301 | 0.3335876E+00 | -0.1791950E+01 | 0.6485774E+01 | -0.6170265E+01 | 0.1388916E-01 | 0.1620419E+00 | -0.7720713E+00 | -0.6100294E+00 |
| 47 | -1.332150 | -2.049197 | -0.347658 | 0.2379689E+00 | 0.8201128E+00 | 0.2926933E+01 | 0.7678445E+01 | 0.6328164E-02 | 0.3990684E+00 | -0.5931087E+00 | -0.1940402E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 43 | 1 | 3 | 1.913559 | 1.914045 | 23 |
| 2 | 35 | 1 | 4 | 1.952869 | 1.953526 | 23 |
| 3 | 40 | 2 | 3 | 1.906375 | 1.906843 | 23 |
| 4 | 42 | 2 | 6 | 1.949715 | 1.950346 | 23 |
| 5 | 38 | 3 | 10 | 1.734411 | 1.734429 | 21 |
| 6 | 39 | 3 | 11 | 1.752026 | 1.752084 | 21 |
| 7 | 36 | 3 | 13 | 2.430684 | 2.431362 | 27 |
| 8 | 29 | 4 | 5 | 1.932898 | 1.933464 | 23 |
| 9 | 47 | 4 | 7 | 1.721760 | 1.721830 | 21 |
| 10 | 45 | 4 | 12 | 1.726522 | 1.726554 | 21 |
| 11 | 30 | 4 | 13 | 2.442899 | 2.443734 | 27 |
| 12 | 37 | 5 | 6 | 1.928563 | 1.929111 | 23 |
| 13 | 26 | 6 | 8 | 1.725557 | 1.725594 | 21 |
| 14 | 27 | 6 | 9 | 1.721906 | 1.721969 | 21 |
| 15 | 21 | 6 | 13 | 2.464442 | 2.465376 | 29 |
| 16 | 25 | 9 | 15 | 3.094450 | 3.105089 | 33 |
| 17 | 34 | 11 | 18 | 1.864655 | 1.885806 | 25 |
| 18 | 44 | 13 | 14 | 1.593230 | 1.593255 | 19 |
| 19 | 22 | 14 | 15 | 1.614209 | 1.614693 | 21 |
| 20 | 33 | 14 | 16 | 1.493526 | 1.493545 | 19 |
| 21 | 24 | 14 | 17 | 1.618111 | 1.618646 | 21 |
| 22 | 46 | 15 | 19 | 0.979790 | 0.980150 | 17 |
| 23 | 41 | 17 | 18 | 0.995161 | 0.995355 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2300.96 |
| System | 173.59 |
| Elapsed | 2570.93 |
Report data
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