GENERAL INFO
| Title: | /Mo Mo02O07-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115576 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo2O7 |
| 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: | 0 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -52.7811 | eV |
| Kinetic Energy | -15.3040 | eV |
| Coulomb (Steric+OrbInt) Energy | 42.6117 | eV |
| XC Energy | -51.0724 | eV |
| Solvation | -0.9904 | eV |
| Total Bonding Energy | -77.5362 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007603 |
| Orthogonalized Fragments: | 0.00006570398378 |
| SCF: | 0.00002788270374 |
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 |
|---|---|---|---|
| 1.01776477 | 1.58524539 | 1.55509003 | 2.44277570 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -9.63921754 | -16.09113405 | 12.48479749 | 17.57851478 | 11.16831839 | -7.93929724 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.064663 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.089 | 31.565 | 42.608 | 117.261 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 30.812 | 32.589 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 33.303 | 39.265 | |
| G (kJ.mol-1 // kcal.mol-1) | -7488.6 // -1789.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.588245 | 5.793311 | 2.407468 |
| Mo | -1.055626 | 3.020687 | 4.765699 |
| O | 0.322210 | 2.383313 | 5.924302 |
| O | -1.666245 | 5.120168 | 1.231627 |
| O | -0.631298 | 4.738462 | 4.013933 |
| O | -0.976678 | 7.637915 | 2.717252 |
| O | -2.494075 | 3.165584 | 5.724402 |
| O | 1.013848 | 5.725234 | 1.744438 |
| O | -1.373860 | 1.886594 | 3.495891 |
| H | 0.982970 | 1.803648 | 5.483961 |
| H | -1.912455 | 7.882114 | 2.543092 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 11 |
| 3,-1 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.588245 | 5.793311 | 2.407468 | 0.1242827E+06 |
| 2 | -1.055626 | 3.020687 | 4.765699 | 0.1242827E+06 |
| 3 | 0.322210 | 2.383313 | 5.924302 | 0.3188420E+03 |
| 4 | -1.666245 | 5.120168 | 1.231627 | 0.3195502E+03 |
| 5 | -0.631298 | 4.738462 | 4.013933 | 0.3189799E+03 |
| 6 | -0.976678 | 7.637915 | 2.717252 | 0.3188433E+03 |
| 7 | -2.494075 | 3.165584 | 5.724402 | 0.3195387E+03 |
| 8 | 1.013848 | 5.725234 | 1.744438 | 0.3195379E+03 |
| 9 | -1.373860 | 1.886594 | 3.495891 | 0.3195488E+03 |
| 10 | 0.982970 | 1.803648 | 5.483961 | 0.4565324E+00 |
| 11 | -1.912455 | 7.882114 | 2.543092 | 0.4570690E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 12 | -0.616142 | 5.222898 | 3.248386 | 0.1352596E+00 | 0.5914365E+00 | 0.1049532E+01 | 0.4152586E+01 | 0.2086262E-01 | 0.2009057E+00 | -0.2539523E+00 | -0.5304658E-01 |
| 13 | -1.830580 | 3.097414 | 5.279913 | 0.2279857E+00 | 0.8509901E+00 | 0.2798447E+01 | 0.6889718E+01 | 0.1223420E-01 | 0.3861268E+00 | -0.5595060E+00 | -0.1733792E+00 |
| 14 | -0.836682 | 3.924164 | 4.354308 | 0.1351682E+00 | 0.5912934E+00 | 0.1047759E+01 | 0.4148914E+01 | 0.2342843E-01 | 0.2007666E+00 | -0.2537099E+00 | -0.5294328E-01 |
| 15 | -0.317661 | 2.667798 | 5.355203 | 0.1459369E+00 | 0.5816097E+00 | 0.1153617E+01 | 0.4792806E+01 | 0.1175032E+00 | 0.2130825E+00 | -0.2807627E+00 | -0.6768012E-01 |
| 16 | -1.166603 | 5.430580 | 1.773617 | 0.2295652E+00 | 0.8683981E+00 | 0.2892281E+01 | 0.6829742E+01 | 0.8498599E-02 | 0.3918553E+00 | -0.5666111E+00 | -0.1747558E+00 |
| 17 | 0.272831 | 5.755603 | 2.049090 | 0.2276959E+00 | 0.8511582E+00 | 0.2793336E+01 | 0.6873768E+01 | 0.1223271E-01 | 0.3856373E+00 | -0.5584851E+00 | -0.1728478E+00 |
| 18 | -0.820643 | 6.762743 | 2.561047 | 0.1458674E+00 | 0.5794542E+00 | 0.1149265E+01 | 0.4806821E+01 | 0.1168627E+00 | 0.2126312E+00 | -0.2803989E+00 | -0.6776769E-01 |
| 19 | -1.228910 | 2.410366 | 4.083185 | 0.2292462E+00 | 0.8676484E+00 | 0.2884197E+01 | 0.6819823E+01 | 0.9222980E-02 | 0.3911584E+00 | -0.5654047E+00 | -0.1742463E+00 |
| 20 | -1.703873 | 7.822782 | 2.581080 | 0.3295032E+00 | -0.1722441E+01 | 0.6285231E+01 | -0.6288806E+01 | 0.3226684E-02 | 0.1642639E+00 | -0.7591381E+00 | -0.5948742E+00 |
| 21 | 0.832636 | 1.934093 | 5.578325 | 0.3290530E+00 | -0.1719276E+01 | 0.6264069E+01 | -0.6286044E+01 | 0.3122525E-02 | 0.1637642E+00 | -0.7573473E+00 | -0.5935831E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 16 | 1 | 4 | 1.731418 | 1.731490 | 22 |
| 2 | 12 | 1 | 5 | 1.922314 | 1.922687 | 23 |
| 3 | 18 | 1 | 6 | 1.910343 | 1.911525 | 23 |
| 4 | 17 | 1 | 8 | 1.735208 | 1.735283 | 21 |
| 5 | 15 | 2 | 3 | 1.909722 | 1.910915 | 23 |
| 6 | 14 | 2 | 5 | 1.922488 | 1.922839 | 23 |
| 7 | 13 | 2 | 7 | 1.734716 | 1.734796 | 21 |
| 8 | 19 | 2 | 9 | 1.732009 | 1.732074 | 21 |
| 9 | 21 | 3 | 10 | 0.983115 | 0.983368 | 17 |
| 10 | 20 | 6 | 11 | 0.982672 | 0.982922 | 17 |
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