GENERAL INFO
| Title: | /Mo Mo01O04-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115590 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO4 |
| 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 | -29.6087 | eV |
| Kinetic Energy | -1.9117 | eV |
| Coulomb (Steric+OrbInt) Energy | 17.9045 | eV |
| XC Energy | -31.5688 | eV |
| Solvation | -0.7105 | eV |
| Total Bonding Energy | -45.8952 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004354 |
| Orthogonalized Fragments: | 0.00001736290656 |
| SCF: | 0.00001680713548 |
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 |
|---|---|---|---|
| 3.97178020 | 0.73619448 | -3.22026928 | 5.16596115 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 6.25427369 | 6.97343894 | 6.46413509 | 11.41456356 | -0.34697230 | -17.66883725 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.821351 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 41.191 | 26.544 | 17.317 | 85.052 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 21.793 | 23.570 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 17.092 | 23.054 | |
| G (kJ.mol-1 // kcal.mol-1) | -4433.2 // -1059.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.209522 | 1.248786 | 2.765620 |
| O | 1.273814 | -0.334159 | 2.563817 |
| O | -0.658190 | 1.599318 | 1.306238 |
| O | 1.274866 | 2.750075 | 3.302758 |
| O | -0.915572 | 0.942124 | 4.054106 |
| H | 1.578276 | 3.309129 | 2.554071 |
| H | 1.555526 | -0.507454 | 1.638572 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 7 |
| 3,-1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.209522 | 1.248786 | 2.765620 | 0.1242828E+06 |
| 2 | 1.273814 | -0.334159 | 2.563817 | 0.3188267E+03 |
| 3 | -0.658190 | 1.599318 | 1.306238 | 0.3195282E+03 |
| 4 | 1.274866 | 2.750075 | 3.302758 | 0.3188265E+03 |
| 5 | -0.915572 | 0.942124 | 4.054106 | 0.3195177E+03 |
| 6 | 1.578276 | 3.309129 | 2.554071 | 0.4584661E+00 |
| 7 | 1.555526 | -0.507454 | 1.638572 | 0.4583611E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 0.771855 | 0.418486 | 2.630396 | 0.1428873E+00 | 0.5706421E+00 | 0.1103731E+01 | 0.4715982E+01 | 0.1158939E+00 | 0.2072378E+00 | -0.2718150E+00 | -0.6457723E-01 |
| 9 | 0.773121 | 2.049103 | 3.021094 | 0.1430396E+00 | 0.5713282E+00 | 0.1106456E+01 | 0.4718689E+01 | 0.1160713E+00 | 0.2075514E+00 | -0.2722707E+00 | -0.6471932E-01 |
| 10 | -0.397285 | 1.084273 | 3.456677 | 0.2260690E+00 | 0.8427947E+00 | 0.2737776E+01 | 0.6859508E+01 | 0.1736840E-01 | 0.3813473E+00 | -0.5519960E+00 | -0.1706487E+00 |
| 11 | -0.259041 | 1.437066 | 1.981850 | 0.2280905E+00 | 0.8673247E+00 | 0.2867814E+01 | 0.6765141E+01 | 0.1217618E-01 | 0.3890364E+00 | -0.5612416E+00 | -0.1722052E+00 |
| 12 | 1.508011 | 3.180494 | 2.719250 | 0.3299888E+00 | -0.1713957E+01 | 0.6265230E+01 | -0.6335465E+01 | 0.3520136E-02 | 0.1667869E+00 | -0.7620631E+00 | -0.5952762E+00 |
| 13 | 1.490124 | -0.464466 | 1.845151 | 0.3298271E+00 | -0.1711980E+01 | 0.6256538E+01 | -0.6337604E+01 | 0.3609606E-02 | 0.1667471E+00 | -0.7614892E+00 | -0.5947421E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 8 | 1 | 2 | 1.918113 | 1.919264 | 23 |
| 2 | 11 | 1 | 3 | 1.733664 | 1.733726 | 21 |
| 3 | 9 | 1 | 4 | 1.917640 | 1.918790 | 23 |
| 4 | 10 | 1 | 5 | 1.737836 | 1.737922 | 21 |
| 5 | 13 | 2 | 7 | 0.982583 | 0.982817 | 18 |
| 6 | 12 | 4 | 6 | 0.982411 | 0.982649 | 17 |
Report data
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