GENERAL INFO
| Title: | /VMo V01Mo05O19-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116151 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo5O19V |
| 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 | 0.33 |
| System | 0.01 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.02 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.62 |
| System | 0.03 |
| Elapsed | 0.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.00 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -152.3520 | eV |
| Kinetic Energy | 203.6316 | eV |
| Coulomb (Steric+OrbInt) Energy | -107.1283 | eV |
| XC Energy | -156.0330 | eV |
| Solvation | -2.6136 | eV |
| Total Bonding Energy | -214.4953 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000044354 |
| Orthogonalized Fragments: | 0.00020269395389 |
| SCF: | 0.00010068295612 |
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 |
|---|---|---|---|
| 13.51088114 | -1.00927600 | 5.54333521 | 14.63868547 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 18.43433307 | 4.69959821 | -3.70039206 | -29.23060913 | -11.91656842 | 10.79627606 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.176854 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.085 | 37.347 | 121.088 | 204.519 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 68.521 | 70.298 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 100.025 | 105.986 | |
| G (kJ.mol-1 // kcal.mol-1) | -20654.2 // -4936.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.901655 | 2.422169 | 1.825846 |
| O | 2.690865 | 1.156319 | -0.735335 |
| O | 1.186624 | -4.213616 | 0.064198 |
| O | -1.380095 | -0.009280 | 1.003842 |
| O | 1.463811 | 3.450196 | -1.632253 |
| O | -3.856452 | 3.437949 | -0.575096 |
| O | 4.043076 | -0.404357 | 1.246424 |
| O | -1.039281 | -2.411160 | 0.029512 |
| O | 0.503854 | -2.796419 | -2.222113 |
| O | -1.020694 | 2.756706 | -0.475224 |
| O | -3.337154 | 0.595979 | -0.522814 |
| O | 1.032876 | -1.178603 | 1.057602 |
| O | -3.845553 | -2.091963 | 0.434976 |
| O | -2.655304 | -1.573587 | -2.027172 |
| O | 2.622112 | -1.796990 | -0.875433 |
| O | 0.320483 | 0.876292 | -2.038318 |
| O | 0.130664 | 0.130815 | 3.492769 |
| O | 5.183939 | -0.304465 | -1.478105 |
| O | 0.862969 | 1.599962 | 1.097434 |
| Mo | 0.769296 | -2.645876 | -0.517651 |
| Mo | 0.750465 | 2.075704 | -0.864926 |
| Mo | -2.557850 | -1.237106 | -0.331165 |
| Mo | -2.770486 | 2.272901 | 0.103786 |
| Mo | 3.625397 | -0.340929 | -0.416659 |
| V | 0.169427 | 0.118646 | 1.709637 |
| H | 6.040677 | -0.434900 | -1.015603 |
| H | 0.128278 | -0.728525 | 3.967358 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 27 |
| 3,-1 | 29 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.901655 | 2.422169 | 1.825846 | 0.3194670E+03 |
| 2 | 2.690865 | 1.156319 | -0.735335 | 0.3191005E+03 |
| 3 | 1.186624 | -4.213616 | 0.064198 | 0.3195209E+03 |
| 4 | -1.380095 | -0.009280 | 1.003842 | 0.3191449E+03 |
| 5 | 1.463811 | 3.450196 | -1.632253 | 0.3195180E+03 |
| 6 | -3.856452 | 3.437949 | -0.575096 | 0.3194676E+03 |
| 7 | 4.043076 | -0.404357 | 1.246424 | 0.3195463E+03 |
| 8 | -1.039281 | -2.411160 | 0.029512 | 0.3189948E+03 |
| 9 | 0.503854 | -2.796419 | -2.222113 | 0.3195116E+03 |
| 10 | -1.020694 | 2.756706 | -0.475224 | 0.3189447E+03 |
| 11 | -3.337154 | 0.595979 | -0.522814 | 0.3190267E+03 |
| 12 | 1.032876 | -1.178603 | 1.057602 | 0.3192013E+03 |
| 13 | -3.845553 | -2.091963 | 0.434976 | 0.3195116E+03 |
| 14 | -2.655304 | -1.573587 | -2.027172 | 0.3195060E+03 |
| 15 | 2.622112 | -1.796990 | -0.875433 | 0.3190526E+03 |
| 16 | 0.320483 | 0.876292 | -2.038318 | 0.3195173E+03 |
| 17 | 0.130664 | 0.130815 | 3.492769 | 0.3187846E+03 |
| 18 | 5.183939 | -0.304465 | -1.478105 | 0.3187996E+03 |
| 19 | 0.862969 | 1.599962 | 1.097434 | 0.3191323E+03 |
| 20 | 0.769296 | -2.645876 | -0.517651 | 0.1240646E+06 |
| 21 | 0.750465 | 2.075704 | -0.864926 | 0.1240644E+06 |
| 22 | -2.557850 | -1.237106 | -0.331165 | 0.1240647E+06 |
| 23 | -2.770486 | 2.272901 | 0.103786 | 0.1240649E+06 |
| 24 | 3.625397 | -0.340929 | -0.416659 | 0.1240652E+06 |
| 25 | 0.169427 | 0.118646 | 1.709637 | 0.1070724E+05 |
| 26 | 6.040677 | -0.434900 | -1.015603 | 0.4528801E+00 |
| 27 | 0.128278 | -0.728525 | 3.967358 | 0.4520997E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | -3.248817 | -1.695788 | 0.079036 | 0.2354964E+00 | 0.8198872E+00 | 0.2874708E+01 | 0.7548015E+01 | 0.2085010E-01 | 0.3945029E+00 | -0.5840340E+00 | -0.1895311E+00 |
| 29 | -2.608213 | -1.415273 | -1.240379 | 0.2312106E+00 | 0.8386459E+00 | 0.2852645E+01 | 0.7156721E+01 | 0.3205988E-01 | 0.3898558E+00 | -0.5700501E+00 | -0.1801943E+00 |
| 30 | -1.745240 | -1.841678 | -0.150603 | 0.1276149E+00 | 0.5226258E+00 | 0.8704067E+00 | 0.4265057E+01 | 0.9559354E-02 | 0.1799805E+00 | -0.2293046E+00 | -0.4932406E-01 |
| 31 | -2.949286 | -0.264561 | -0.414166 | 0.1146077E+00 | 0.4544209E+00 | 0.6697047E+00 | 0.4100571E+01 | 0.3920730E-01 | 0.1533779E+00 | -0.1931505E+00 | -0.3977265E-01 |
| 32 | -0.185557 | 2.420898 | -0.647578 | 0.1313503E+00 | 0.5505549E+00 | 0.9460910E+00 | 0.4248126E+01 | 0.4461774E-02 | 0.1892103E+00 | -0.2407818E+00 | -0.5157153E-01 |
| 33 | 0.805467 | 1.814626 | 0.162725 | 0.1102599E+00 | 0.4293850E+00 | 0.5916564E+00 | 0.4068760E+01 | 0.3131851E-01 | 0.1443585E+00 | -0.1813708E+00 | -0.3701227E-01 |
| 34 | 0.993085 | -3.487354 | -0.206898 | 0.2365127E+00 | 0.8183455E+00 | 0.2886856E+01 | 0.7616704E+01 | 0.1651733E-01 | 0.3961032E+00 | -0.5876201E+00 | -0.1915169E+00 |
| 35 | 0.628533 | -2.723077 | -1.431345 | 0.2313243E+00 | 0.8426837E+00 | 0.2862797E+01 | 0.7128268E+01 | 0.3099645E-01 | 0.3907338E+00 | -0.5707966E+00 | -0.1800628E+00 |
| 36 | 1.756697 | 1.587006 | -0.783858 | 0.7649450E-01 | 0.3223828E+00 | 0.2920321E+00 | 0.2946400E+01 | 0.1655882E-01 | 0.9330832E-01 | -0.1060209E+00 | -0.1271263E-01 |
| 37 | -3.352658 | 2.897357 | -0.257705 | 0.2313469E+00 | 0.8102901E+00 | 0.2766936E+01 | 0.7414446E+01 | 0.9729359E-02 | 0.3853755E+00 | -0.5681785E+00 | -0.1828030E+00 |
| 39 | -1.842709 | 2.512615 | -0.200403 | 0.1425931E+00 | 0.5898762E+00 | 0.1112222E+01 | 0.4546564E+01 | 0.9025139E-02 | 0.2100589E+00 | -0.2726488E+00 | -0.6258989E-01 |
| 40 | -2.841824 | 2.353265 | 1.026449 | 0.2305425E+00 | 0.8104894E+00 | 0.2766451E+01 | 0.7369717E+01 | 0.2933203E-02 | 0.3839598E+00 | -0.5652972E+00 | -0.1813374E+00 |
| 41 | -0.186149 | -2.502930 | -0.236362 | 0.1448250E+00 | 0.5853560E+00 | 0.1130990E+01 | 0.4701818E+01 | 0.1677447E-01 | 0.2122359E+00 | -0.2781327E+00 | -0.6589688E-01 |
| 44 | 0.602129 | -0.552859 | 1.367023 | 0.2010277E+00 | 0.8618242E+00 | 0.2870898E+01 | 0.5515957E+01 | 0.3360070E-01 | 0.3417117E+00 | -0.4679674E+00 | -0.1262557E+00 |
| 45 | 3.079982 | -1.109705 | -0.645867 | 0.1765690E+00 | 0.6943038E+00 | 0.1694090E+01 | 0.5515535E+01 | 0.2683331E-01 | 0.2752780E+00 | -0.3769800E+00 | -0.1017020E+00 |
| 46 | -0.622819 | 0.039872 | 1.341425 | 0.1913554E+00 | 0.8210277E+00 | 0.2575545E+01 | 0.5333224E+01 | 0.1807653E-01 | 0.3192848E+00 | -0.4333127E+00 | -0.1140279E+00 |
| 47 | 0.896806 | -1.872916 | 0.300946 | 0.7576103E-01 | 0.3044314E+00 | 0.2674700E+00 | 0.3070437E+01 | 0.3736197E-01 | 0.8968596E-01 | -0.1032641E+00 | -0.1357811E-01 |
| 48 | 0.518978 | 0.871439 | 1.384209 | 0.1730021E+00 | 0.7298381E+00 | 0.2002094E+01 | 0.5071531E+01 | 0.3353107E-01 | 0.2758645E+00 | -0.3692696E+00 | -0.9340501E-01 |
| 49 | 0.521751 | 1.432255 | -1.493706 | 0.2319644E+00 | 0.8127936E+00 | 0.2799577E+01 | 0.7424524E+01 | 0.2986177E-01 | 0.3869075E+00 | -0.5706166E+00 | -0.1837091E+00 |
| 50 | 1.135331 | 2.812264 | -1.275027 | 0.2339610E+00 | 0.8231547E+00 | 0.2851971E+01 | 0.7436540E+01 | 0.3796996E-01 | 0.3922518E+00 | -0.5787148E+00 | -0.1864631E+00 |
| 51 | -3.058103 | 1.378462 | -0.216919 | 0.1561864E+00 | 0.6136034E+00 | 0.1297748E+01 | 0.5087029E+01 | 0.4412013E-01 | 0.2323263E+00 | -0.3112518E+00 | -0.7892548E-01 |
| 52 | -1.931374 | -0.602840 | 0.361833 | 0.7691575E-01 | 0.3077589E+00 | 0.2741431E+00 | 0.3114785E+01 | 0.4419560E-01 | 0.9123494E-01 | -0.1055301E+00 | -0.1429520E-01 |
| 53 | 0.149605 | 0.092415 | 2.613984 | 0.1582599E+00 | 0.6525309E+00 | 0.1651403E+01 | 0.4889866E+01 | 0.1164716E+00 | 0.2417047E+00 | -0.3202766E+00 | -0.7857196E-01 |
| 54 | 0.128860 | -0.537613 | 3.858732 | 0.3301893E+00 | -0.1758155E+01 | 0.6238314E+01 | -0.6182453E+01 | 0.1042201E-02 | 0.1598788E+00 | -0.7592964E+00 | -0.5994176E+00 |
| 55 | 1.735472 | -2.187407 | -0.689865 | 0.9513372E-01 | 0.3899188E+00 | 0.4614956E+00 | 0.3503723E+01 | 0.4239637E-01 | 0.1219101E+00 | -0.1463405E+00 | -0.2443041E-01 |
| 56 | 4.464506 | -0.326734 | -0.949468 | 0.1555589E+00 | 0.5750203E+00 | 0.1229678E+01 | 0.5392062E+01 | 0.1147625E+00 | 0.2250261E+00 | -0.3062971E+00 | -0.8127102E-01 |
| 57 | 3.847807 | -0.374842 | 0.475758 | 0.2408803E+00 | 0.8481645E+00 | 0.3063267E+01 | 0.7576501E+01 | 0.6125078E-02 | 0.4091157E+00 | -0.6061903E+00 | -0.1970746E+00 |
| 58 | 3.113784 | 0.448238 | -0.581081 | 0.1913878E+00 | 0.7549224E+00 | 0.2006823E+01 | 0.5801872E+01 | 0.1244960E-01 | 0.3083188E+00 | -0.4279071E+00 | -0.1195883E+00 |
| 59 | 5.848022 | -0.406233 | -1.115011 | 0.3290346E+00 | -0.1751691E+01 | 0.6322583E+01 | -0.6169145E+01 | 0.1473957E-02 | 0.1583197E+00 | -0.7545622E+00 | -0.5962425E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 38 | -0.783578 | 1.354235 | 0.351885 | 0.8436249E-02 | 0.3096677E-01 | 0.8406380E-03 | 0.7779760E+00 | -0.1560804E+01 | 0.6164937E-02 | -0.4588181E-02 | 0.1576756E-02 |
| 42 | -0.466706 | -1.204891 | 0.659192 | 0.1299443E-01 | 0.5813296E-01 | 0.2415439E-02 | 0.8513720E+00 | -0.1333421E+01 | 0.1175103E-01 | -0.8968812E-02 | 0.2782214E-02 |
| 43 | 1.756305 | 0.156414 | 0.292737 | 0.6366308E-02 | 0.2321727E-01 | 0.4783937E-03 | 0.6490547E+00 | -0.1580286E+01 | 0.4497432E-02 | -0.3190546E-02 | 0.1306886E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 40 | 1 | 10 | 1.733487 | 1.733539 | 21 |
| 2 | 34 | 2 | 5 | 1.723519 | 1.723611 | 21 |
| 3 | 41 | 2 | 13 | 1.904056 | 1.904647 | 23 |
| 4 | 35 | 2 | 14 | 1.731564 | 1.731603 | 21 |
| 5 | 47 | 2 | 18 | 2.168822 | 2.169327 | 25 |
| 6 | 55 | 2 | 21 | 2.069189 | 2.069816 | 25 |
| 7 | 36 | 3 | 4 | 2.151096 | 2.151497 | 25 |
| 8 | 58 | 3 | 12 | 1.793504 | 1.793999 | 22 |
| 9 | 50 | 4 | 7 | 1.728260 | 1.728328 | 21 |
| 10 | 32 | 4 | 16 | 1.937173 | 1.937624 | 23 |
| 11 | 49 | 4 | 22 | 1.732143 | 1.732192 | 21 |
| 12 | 33 | 4 | 25 | 2.022337 | 2.022565 | 25 |
| 13 | 52 | 6 | 8 | 2.162616 | 2.163038 | 25 |
| 14 | 46 | 6 | 15 | 1.707492 | 1.707949 | 21 |
| 15 | 30 | 8 | 13 | 1.953086 | 1.953761 | 23 |
| 16 | 31 | 8 | 17 | 2.001061 | 2.002145 | 23 |
| 17 | 28 | 8 | 19 | 1.725089 | 1.725158 | 21 |
| 18 | 29 | 8 | 20 | 1.731807 | 1.731831 | 20 |
| 19 | 37 | 9 | 10 | 1.731340 | 1.731411 | 21 |
| 20 | 39 | 10 | 16 | 1.905543 | 1.905928 | 23 |
| 21 | 51 | 10 | 17 | 1.877713 | 1.878195 | 23 |
| 22 | 57 | 11 | 12 | 1.715903 | 1.715940 | 21 |
| 23 | 45 | 12 | 21 | 1.826792 | 1.827349 | 23 |
| 24 | 56 | 12 | 24 | 1.886014 | 1.887402 | 23 |
| 25 | 44 | 15 | 18 | 1.689245 | 1.689599 | 21 |
| 26 | 53 | 15 | 23 | 1.783595 | 1.785121 | 21 |
| 27 | 48 | 15 | 25 | 1.746450 | 1.746778 | 21 |
| 28 | 54 | 23 | 27 | 0.981685 | 0.981857 | 17 |
| 29 | 59 | 24 | 26 | 0.982304 | 0.982540 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 7425.20 |
| System | 944.87 |
| Elapsed | 8675.63 |
Report data
This HTML file
