GENERAL INFO
| Title: | /PMoW P01Mo01W02O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115135 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO13PW2 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.61 |
| System | 0.01 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.57 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.53 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -124.3425 | eV |
| Kinetic Energy | 128.8391 | eV |
| Coulomb (Steric+OrbInt) Energy | -24.2630 | eV |
| XC Energy | -125.7925 | eV |
| Solvation | -2.3798 | eV |
| Total Bonding Energy | -147.9386 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022373 |
| Orthogonalized Fragments: | 0.00021148108027 |
| SCF: | 0.00014309335551 |
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 |
|---|---|---|---|
| 2.97681690 | -0.08003145 | 1.29879214 | 3.24880054 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.52584098 | -2.74485197 | 3.94879363 | 3.82662522 | -6.18807048 | 0.69921576 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.800372 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.547 | 34.991 | 78.774 | 159.312 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 53.255 | 55.032 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.038 | 72.000 | |
| G (kJ.mol-1 // kcal.mol-1) | -14239.9 // -3403.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.865551 | 0.157581 | -1.345109 |
| O | 1.047879 | 1.503807 | -1.592553 |
| O | 0.839424 | -1.725847 | -1.441288 |
| O | -1.542911 | -2.445064 | 0.348662 |
| O | 3.044534 | -0.297921 | -2.590572 |
| O | 3.005821 | -0.172802 | 0.135544 |
| O | -1.376787 | 2.763637 | -2.402355 |
| O | -1.019776 | 2.655028 | 0.331286 |
| O | -1.720221 | -2.472029 | -2.389508 |
| O | 0.073992 | 0.000352 | 0.337966 |
| O | 1.083753 | -0.886225 | 2.500993 |
| O | -1.388487 | -0.053790 | 2.507381 |
| O | 0.668690 | 1.556826 | 2.252250 |
| W | -0.788463 | 1.733874 | -1.138745 |
| W | -1.040120 | -1.578739 | -1.064654 |
| Mo | 1.976644 | -0.172667 | -1.243407 |
| P | -0.026448 | 0.134367 | 1.928439 |
| H | 0.158781 | 2.241325 | 1.742384 |
| H | 0.680847 | -1.434311 | 3.206185 |
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 | -1.865551 | 0.157581 | -1.345109 | 0.3189417E+03 |
| 2 | 1.047879 | 1.503807 | -1.592553 | 0.3189872E+03 |
| 3 | 0.839424 | -1.725847 | -1.441288 | 0.3189903E+03 |
| 4 | -1.542911 | -2.445064 | 0.348662 | 0.3193792E+03 |
| 5 | 3.044534 | -0.297921 | -2.590572 | 0.3195125E+03 |
| 6 | 3.005821 | -0.172802 | 0.135544 | 0.3195262E+03 |
| 7 | -1.376787 | 2.763637 | -2.402355 | 0.3193671E+03 |
| 8 | -1.019776 | 2.655028 | 0.331286 | 0.3192988E+03 |
| 9 | -1.720221 | -2.472029 | -2.389508 | 0.3193532E+03 |
| 10 | 0.073992 | 0.000352 | 0.337966 | 0.3187308E+03 |
| 11 | 1.083753 | -0.886225 | 2.500993 | 0.3186782E+03 |
| 12 | -1.388487 | -0.053790 | 2.507381 | 0.3190210E+03 |
| 13 | 0.668690 | 1.556826 | 2.252250 | 0.3187144E+03 |
| 14 | -0.788463 | 1.733874 | -1.138745 | 0.4361415E+07 |
| 15 | -1.040120 | -1.578739 | -1.064654 | 0.4361415E+07 |
| 16 | 1.976644 | -0.172667 | -1.243407 | 0.1240644E+06 |
| 17 | -0.026448 | 0.134367 | 1.928439 | 0.2439684E+04 |
| 18 | 0.158781 | 2.241325 | 1.742384 | 0.4427946E+00 |
| 19 | 0.680847 | -1.434311 | 3.206185 | 0.4560422E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.276065 | 1.460649 | 0.900170 | 0.1238225E-01 | 0.5325726E-01 | 0.2111855E-02 | 0.8574995E+00 | -0.1369983E+01 | 0.1077905E-01 | -0.8243778E-02 | 0.2535269E-02 |
| 24 | -0.815434 | 0.141340 | -0.553319 | 0.2966225E-01 | 0.1168840E+00 | 0.1910089E-01 | 0.1675708E+01 | -0.6534878E+01 | 0.2764163E-01 | -0.2606228E-01 | 0.1579355E-02 |
| 27 | 0.642918 | -0.659994 | -0.611083 | 0.2672826E-01 | 0.1041023E+00 | 0.1312300E-01 | 0.1581627E+01 | -0.2604999E+01 | 0.2421085E-01 | -0.2239611E-01 | 0.1814734E-02 |
| 30 | 1.774899 | -0.461639 | 1.150431 | 0.5350332E-02 | 0.2402895E-01 | 0.6641635E-03 | 0.4693674E+00 | -0.2761513E+01 | 0.4474759E-02 | -0.2942280E-02 | 0.1532479E-02 |
| 32 | 0.693983 | 0.559609 | -0.663306 | 0.2571233E-01 | 0.9802843E-01 | 0.1204525E-01 | 0.1574576E+01 | -0.2876293E+01 | 0.2276945E-01 | -0.2103180E-01 | 0.1737653E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -0.469708 | -0.764134 | -0.325660 | 0.4894384E-01 | 0.1909334E+00 | 0.9164490E-01 | 0.2363530E+01 | 0.2424717E-01 | 0.5062545E-01 | -0.5351754E-01 | -0.2892088E-02 |
| 22 | -1.313750 | -2.049849 | -0.298247 | 0.2481528E+00 | 0.8762799E+00 | 0.3249495E+01 | 0.7706117E+01 | 0.1557479E-02 | 0.4274098E+00 | -0.6357496E+00 | -0.2083398E+00 |
| 23 | -0.347124 | 0.843457 | -0.363393 | 0.4453521E-01 | 0.1704055E+00 | 0.7052866E-01 | 0.2262743E+01 | 0.3055538E-01 | 0.4446692E-01 | -0.4633246E-01 | -0.1865536E-02 |
| 25 | -1.349585 | 0.886070 | -1.238061 | 0.1497976E+00 | 0.5851624E+00 | 0.1182238E+01 | 0.4975596E+01 | 0.4420954E-01 | 0.2188409E+00 | -0.2913911E+00 | -0.7255027E-01 |
| 26 | 0.765753 | -1.310291 | 3.049094 | 0.3334230E+00 | -0.1796209E+01 | 0.6496157E+01 | -0.6150572E+01 | 0.1397316E-01 | 0.1609532E+00 | -0.7709587E+00 | -0.6100055E+00 |
| 28 | 0.408395 | -0.282344 | 2.168264 | 0.1820200E+00 | 0.4823228E+00 | 0.1450498E+01 | 0.8352324E+01 | 0.9326627E-01 | 0.2482420E+00 | -0.3759032E+00 | -0.1276613E+00 |
| 29 | 0.999472 | -0.079479 | -0.419745 | 0.3731504E-01 | 0.1499282E+00 | 0.5100469E-01 | 0.1915151E+01 | 0.3944666E-01 | 0.3695199E-01 | -0.3642194E-01 | 0.5300519E-03 |
| 31 | 1.920257 | -0.522483 | 1.245707 | 0.5385066E-02 | 0.2373553E-01 | 0.8528114E-03 | 0.4803221E+00 | 0.1377676E+01 | 0.4430951E-02 | -0.2928019E-02 | 0.1502932E-02 |
| 33 | 1.473324 | 0.704225 | -1.413764 | 0.1306647E+00 | 0.5153658E+00 | 0.8774660E+00 | 0.4498782E+01 | 0.3617912E-01 | 0.1824992E+00 | -0.2361570E+00 | -0.5365778E-01 |
| 34 | 2.549447 | -0.239720 | -1.963508 | 0.2356603E+00 | 0.8483280E+00 | 0.2937568E+01 | 0.7303425E+01 | 0.1812791E-01 | 0.3995422E+00 | -0.5870024E+00 | -0.1874602E+00 |
| 35 | 2.529822 | -0.172929 | -0.503921 | 0.2387439E+00 | 0.8212436E+00 | 0.2945805E+01 | 0.7709539E+01 | 0.5621760E-02 | 0.4006826E+00 | -0.5960544E+00 | -0.1953717E+00 |
| 36 | 1.363737 | -0.982303 | -1.335885 | 0.1354202E+00 | 0.5295129E+00 | 0.9395643E+00 | 0.4647387E+01 | 0.4182583E-01 | 0.1907876E+00 | -0.2491970E+00 | -0.5840939E-01 |
| 37 | -1.464735 | -0.648949 | -1.203003 | 0.1412321E+00 | 0.5541042E+00 | 0.1043612E+01 | 0.4763329E+01 | 0.4171195E-01 | 0.2023249E+00 | -0.2661238E+00 | -0.6379885E-01 |
| 38 | 0.015963 | 0.081691 | 1.286793 | 0.1830596E+00 | 0.5539825E+00 | 0.1573113E+01 | 0.7341271E+01 | 0.1177959E-01 | 0.2617861E+00 | -0.3850765E+00 | -0.1232905E+00 |
| 39 | -0.583890 | 0.056576 | 2.165611 | 0.2322469E+00 | 0.1088865E+01 | 0.3780613E+01 | 0.5553358E+01 | 0.1042464E-01 | 0.4334300E+00 | -0.5946436E+00 | -0.1612137E+00 |
| 40 | 0.242911 | 0.713403 | 2.044805 | 0.1821983E+00 | 0.4665619E+00 | 0.1397781E+01 | 0.8648574E+01 | 0.8360340E-01 | 0.2458893E+00 | -0.3751381E+00 | -0.1292488E+00 |
| 41 | -1.408598 | -2.062672 | -1.780940 | 0.2442421E+00 | 0.9075484E+00 | 0.3245620E+01 | 0.7246212E+01 | 0.2441578E-01 | 0.4252700E+00 | -0.6236530E+00 | -0.1983830E+00 |
| 42 | -0.037489 | -1.642614 | -1.255212 | 0.1486067E+00 | 0.5817175E+00 | 0.1167431E+01 | 0.4938918E+01 | 0.3980790E-01 | 0.2166635E+00 | -0.2878977E+00 | -0.7123416E-01 |
| 43 | -1.107425 | 2.292197 | -1.821883 | 0.2466913E+00 | 0.9083572E+00 | 0.3292013E+01 | 0.7361159E+01 | 0.1869434E-01 | 0.4299996E+00 | -0.6329099E+00 | -0.2029103E+00 |
| 44 | -0.912088 | 2.231799 | -0.341789 | 0.2367467E+00 | 0.8449934E+00 | 0.2958151E+01 | 0.7388674E+01 | 0.1301362E-01 | 0.4009731E+00 | -0.5906978E+00 | -0.1897247E+00 |
| 45 | -0.253740 | 2.316989 | 1.222452 | 0.2907168E-01 | 0.9664594E-01 | 0.3379212E-01 | 0.1959806E+01 | 0.5529812E-01 | 0.2399963E-01 | -0.2383777E-01 | 0.1618583E-03 |
| 46 | 0.190400 | 1.598031 | -1.369653 | 0.1550673E+00 | 0.6074241E+00 | 0.1285570E+01 | 0.5077559E+01 | 0.3738522E-01 | 0.2297470E+00 | -0.3076380E+00 | -0.7789098E-01 |
| 47 | 0.269456 | 2.086647 | 1.854248 | 0.3211457E+00 | -0.1682502E+01 | 0.5878690E+01 | -0.6168236E+01 | 0.1119265E-01 | 0.1520026E+00 | -0.7246307E+00 | -0.5726282E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 25 | 1 | 3 | 1.920262 | 1.920794 | 23 |
| 2 | 37 | 1 | 4 | 1.942884 | 1.943462 | 23 |
| 3 | 46 | 2 | 3 | 1.905525 | 1.905995 | 23 |
| 4 | 33 | 2 | 6 | 1.948094 | 1.948735 | 23 |
| 5 | 43 | 3 | 10 | 1.732988 | 1.733008 | 21 |
| 6 | 44 | 3 | 11 | 1.750149 | 1.750206 | 21 |
| 7 | 23 | 3 | 13 | 2.435079 | 2.435737 | 27 |
| 8 | 42 | 4 | 5 | 1.922545 | 1.923042 | 23 |
| 9 | 22 | 4 | 7 | 1.732276 | 1.732337 | 21 |
| 10 | 41 | 4 | 12 | 1.736590 | 1.736612 | 21 |
| 11 | 21 | 4 | 13 | 2.387910 | 2.388826 | 27 |
| 12 | 36 | 5 | 6 | 1.935147 | 1.935756 | 23 |
| 13 | 34 | 6 | 8 | 1.723639 | 1.723681 | 21 |
| 14 | 35 | 6 | 9 | 1.720672 | 1.720736 | 21 |
| 15 | 29 | 6 | 13 | 2.480072 | 2.480985 | 29 |
| 16 | 31 | 9 | 15 | 3.130282 | 3.148351 | 35 |
| 17 | 45 | 11 | 18 | 1.884501 | 1.907633 | 25 |
| 18 | 38 | 13 | 14 | 1.599266 | 1.599279 | 21 |
| 19 | 28 | 14 | 15 | 1.613063 | 1.613540 | 21 |
| 20 | 39 | 14 | 16 | 1.491888 | 1.491904 | 19 |
| 21 | 40 | 14 | 17 | 1.616002 | 1.616551 | 21 |
| 22 | 26 | 15 | 19 | 0.979810 | 0.980175 | 17 |
| 23 | 47 | 17 | 18 | 0.994238 | 0.994444 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2537.21 |
| System | 185.90 |
| Elapsed | 2834.23 |
Report data
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