GENERAL INFO
| Title: | /SiMo Si00Mo02O08-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114647 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo2O8 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2) |
| 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 | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.04 |
| Elapsed | 0.81 |
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 | -56.2133 | eV |
| Kinetic Energy | 87.9258 | eV |
| Coulomb (Steric+OrbInt) Energy | -42.4401 | eV |
| XC Energy | -76.9436 | eV |
| Solvation | -7.6527 | eV |
| Total Bonding Energy | -95.3238 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000016958 |
| Orthogonalized Fragments: | 0.00008575219986 |
| SCF: | 0.00004423576636 |
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 |
|---|---|---|---|
| 0.00000000 | -0.00000000 | 0.72426983 | 0.72426983 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -35.44355030 | -10.51244171 | 0.00000000 | 21.50388631 | 0.00000000 | 13.93966398 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.194744 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.239 | 30.079 | 36.343 | 109.661 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 33.363 | 35.141 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 36.563 | 42.524 | |
| G (kJ.mol-1 // kcal.mol-1) | -9184.6 // -2195.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -0.117926 | 1.195598 | 0.018153 |
| O | -2.416083 | -1.180665 | 1.235391 |
| O | -2.610985 | 1.396343 | 0.215176 |
| O | 2.208936 | 0.813192 | -1.593325 |
| O | 2.610985 | -1.396343 | 0.215176 |
| O | -2.208936 | -0.813192 | -1.593325 |
| O | 0.117926 | -1.195598 | 0.018153 |
| O | 2.416083 | 1.180665 | 1.235391 |
| Mo | 1.575804 | 0.299906 | -0.036358 |
| Mo | -1.575804 | -0.299906 | -0.036358 |
| H | 1.953854 | -2.120859 | 0.161915 |
| H | -1.953854 | 2.120859 | 0.161915 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 12 |
| 3,-1 | 12 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.117926 | 1.195598 | 0.018153 | 0.3190826E+03 |
| 2 | -2.416083 | -1.180665 | 1.235391 | 0.3193291E+03 |
| 3 | -2.610985 | 1.396343 | 0.215176 | 0.3187934E+03 |
| 4 | 2.208936 | 0.813192 | -1.593325 | 0.3193266E+03 |
| 5 | 2.610985 | -1.396343 | 0.215176 | 0.3187934E+03 |
| 6 | -2.208936 | -0.813192 | -1.593325 | 0.3193266E+03 |
| 7 | 0.117926 | -1.195598 | 0.018153 | 0.3190827E+03 |
| 8 | 2.416083 | 1.180665 | 1.235391 | 0.3193291E+03 |
| 9 | 1.575804 | 0.299906 | -0.036358 | 0.1240651E+06 |
| 10 | -1.575804 | -0.299906 | -0.036358 | 0.1240651E+06 |
| 11 | 1.953854 | -2.120859 | 0.161915 | 0.4710466E+00 |
| 12 | -1.953854 | 2.120859 | 0.161915 | 0.4710446E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 13 | -2.095282 | 0.602490 | 0.094747 | 0.1198581E+00 | 0.4280143E+00 | 0.6740977E+00 | 0.4691019E+01 | 0.1227299E+00 | 0.1549950E+00 | -0.2029865E+00 | -0.4799145E-01 |
| 14 | 0.814099 | -0.478913 | -0.006082 | 0.9798454E-01 | 0.3490555E+00 | 0.4166498E+00 | 0.4111320E+01 | 0.8146754E-01 | 0.1179709E+00 | -0.1486779E+00 | -0.3070699E-01 |
| 15 | 0.673339 | 0.756674 | -0.006740 | 0.1482340E+00 | 0.5188421E+00 | 0.1058757E+01 | 0.5514309E+01 | 0.8518007E-01 | 0.2056843E+00 | -0.2816581E+00 | -0.7597381E-01 |
| 16 | -0.673339 | -0.756674 | -0.006740 | 0.1482340E+00 | 0.5188421E+00 | 0.1058757E+01 | 0.5514309E+01 | 0.8518007E-01 | 0.2056843E+00 | -0.2816581E+00 | -0.7597381E-01 |
| 18 | -0.814099 | 0.478913 | -0.006082 | 0.9798454E-01 | 0.3490555E+00 | 0.4166498E+00 | 0.4111320E+01 | 0.8146754E-01 | 0.1179709E+00 | -0.1486779E+00 | -0.3070699E-01 |
| 19 | 2.095282 | -0.602490 | 0.094747 | 0.1198581E+00 | 0.4280143E+00 | 0.6740977E+00 | 0.4691019E+01 | 0.1227299E+00 | 0.1549950E+00 | -0.2029865E+00 | -0.4799145E-01 |
| 20 | 1.913922 | 0.573630 | -0.869232 | 0.2166065E+00 | 0.7695537E+00 | 0.2429778E+01 | 0.6995629E+01 | 0.1698467E-01 | 0.3525719E+00 | -0.5127555E+00 | -0.1601835E+00 |
| 21 | 2.023524 | 0.768107 | 0.645772 | 0.2145123E+00 | 0.7844578E+00 | 0.2436327E+01 | 0.6752487E+01 | 0.2959426E-01 | 0.3514530E+00 | -0.5067916E+00 | -0.1553386E+00 |
| 22 | -2.023524 | -0.768107 | 0.645772 | 0.2145123E+00 | 0.7844578E+00 | 0.2436327E+01 | 0.6752487E+01 | 0.2959426E-01 | 0.3514530E+00 | -0.5067916E+00 | -0.1553386E+00 |
| 23 | -1.913922 | -0.573630 | -0.869232 | 0.2166065E+00 | 0.7695537E+00 | 0.2429778E+01 | 0.6995629E+01 | 0.1698467E-01 | 0.3525719E+00 | -0.5127555E+00 | -0.1601835E+00 |
| 24 | -2.103647 | 1.954426 | 0.173535 | 0.3369086E+00 | -0.1686328E+01 | 0.6290265E+01 | -0.6665886E+01 | 0.1002943E-01 | 0.1873150E+00 | -0.7962121E+00 | -0.6088971E+00 |
| 25 | 2.103647 | -1.954426 | 0.173535 | 0.3369086E+00 | -0.1686328E+01 | 0.6290265E+01 | -0.6665886E+01 | 0.1002943E-01 | 0.1873150E+00 | -0.7962121E+00 | -0.6088971E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 0.000000 | 0.000000 | 0.006383 | 0.4447165E-01 | 0.1770624E+00 | 0.4404518E-01 | 0.2172496E+01 | -0.4563126E+01 | 0.4553819E-01 | -0.4681080E-01 | -0.1272607E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 15 | 1 | 4 | 1.916757 | 1.917269 | 23 |
| 2 | 18 | 1 | 6 | 2.089238 | 2.089363 | 25 |
| 3 | 22 | 2 | 6 | 1.760440 | 1.760485 | 21 |
| 4 | 13 | 3 | 6 | 2.003030 | 2.004065 | 23 |
| 5 | 24 | 3 | 12 | 0.979582 | 0.979640 | 16 |
| 6 | 20 | 4 | 5 | 1.757403 | 1.757421 | 21 |
| 7 | 19 | 4 | 7 | 2.003030 | 2.004065 | 23 |
| 8 | 14 | 4 | 9 | 2.089238 | 2.089363 | 25 |
| 9 | 21 | 4 | 10 | 1.760440 | 1.760487 | 21 |
| 10 | 23 | 6 | 8 | 1.757403 | 1.757424 | 21 |
| 11 | 16 | 6 | 9 | 1.916757 | 1.917272 | 23 |
| 12 | 25 | 7 | 11 | 0.979582 | 0.979640 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 254.13 |
| System | 35.75 |
| Elapsed | 301.89 |
Report data
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