GENERAL INFO
| Title: | /Mo Mo01O06-8H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115575 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H8MoO6 |
| 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: | 2 |
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 | -52.1666 | eV |
| Kinetic Energy | 10.4706 | eV |
| Coulomb (Steric+OrbInt) Energy | 28.2874 | eV |
| XC Energy | -49.0129 | eV |
| Solvation | -9.3876 | eV |
| Total Bonding Energy | -71.8090 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006685 |
| Orthogonalized Fragments: | 0.00003265757345 |
| SCF: | 0.00004774169873 |
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 |
|---|---|---|---|
| -6.17356203 | 10.36598843 | -6.72017921 | 13.81040887 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 15.78038233 | -14.88350640 | 12.44200956 | -4.76047715 | -7.22059322 | -11.01990518 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.706906 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 41.813 | 28.641 | 44.744 | 115.198 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 70.985 | 72.763 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 41.476 | 47.438 | |
| G (kJ.mol-1 // kcal.mol-1) | -6765.3 // -1616.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.966596 | 0.305827 | -0.051800 |
| O | -1.049542 | 0.348852 | 1.654880 |
| O | 1.030133 | -0.370616 | -0.413915 |
| O | -2.750311 | 1.486743 | -0.101530 |
| O | -1.049977 | 0.998211 | -2.196010 |
| O | -1.523837 | -1.250537 | -0.486255 |
| O | 0.215610 | 2.226539 | -0.105544 |
| H | 0.877645 | 2.473547 | -0.785460 |
| H | 0.500297 | 2.658995 | 0.727869 |
| H | -3.344992 | 1.381127 | -0.877455 |
| H | -1.423382 | 0.420112 | -2.895273 |
| H | -1.200843 | 1.920440 | -2.492991 |
| H | 1.176388 | -1.343293 | -0.389413 |
| H | 1.747975 | 0.032234 | 0.124282 |
| H | -3.325085 | 1.454229 | 0.696343 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 15 |
| 3,-1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.966596 | 0.305827 | -0.051800 | 0.1242812E+06 |
| 2 | -1.049542 | 0.348852 | 1.654880 | 0.3197268E+03 |
| 3 | 1.030133 | -0.370616 | -0.413915 | 0.3183468E+03 |
| 4 | -2.750311 | 1.486743 | -0.101530 | 0.3183444E+03 |
| 5 | -1.049977 | 0.998211 | -2.196010 | 0.3183138E+03 |
| 6 | -1.523837 | -1.250537 | -0.486255 | 0.3197270E+03 |
| 7 | 0.215610 | 2.226539 | -0.105544 | 0.3183108E+03 |
| 8 | 0.877645 | 2.473547 | -0.785460 | 0.4513253E+00 |
| 9 | 0.500297 | 2.658995 | 0.727869 | 0.4494086E+00 |
| 10 | -3.344992 | 1.381127 | -0.877455 | 0.4458102E+00 |
| 11 | -1.423382 | 0.420112 | -2.895273 | 0.4494289E+00 |
| 12 | -1.200843 | 1.920440 | -2.492991 | 0.4515057E+00 |
| 13 | 1.176388 | -1.343293 | -0.389413 | 0.4452271E+00 |
| 14 | 1.747975 | 0.032234 | 0.124282 | 0.4455685E+00 |
| 15 | -3.325085 | 1.454229 | 0.696343 | 0.4452337E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | -1.261861 | -0.532222 | -0.287423 | 0.2423494E+00 | 0.9686898E+00 | 0.3376339E+01 | 0.6701392E+01 | 0.2938302E-01 | 0.4319304E+00 | -0.6216883E+00 | -0.1897579E+00 |
| 17 | 0.734464 | 2.418400 | -0.637464 | 0.3328234E+00 | -0.1883887E+01 | 0.6820873E+01 | -0.5846752E+01 | 0.2267500E-01 | 0.1449613E+00 | -0.7608945E+00 | -0.6159332E+00 |
| 18 | -1.903186 | 0.901295 | -0.084329 | 0.8120009E-01 | 0.3438979E+00 | 0.3462327E+00 | 0.3051016E+01 | 0.8319161E-01 | 0.1010346E+00 | -0.1160946E+00 | -0.1506009E-01 |
| 19 | -0.331870 | 1.294142 | -0.082298 | 0.6095069E-01 | 0.2724556E+00 | 0.1927392E+00 | 0.2387527E+01 | 0.1024161E+00 | 0.7251324E-01 | -0.7691258E-01 | -0.4399334E-02 |
| 20 | 0.072838 | -0.045902 | -0.218593 | 0.8140878E-01 | 0.3442256E+00 | 0.3477847E+00 | 0.3061179E+01 | 0.8161702E-01 | 0.1012766E+00 | -0.1164968E+00 | -0.1522021E-01 |
| 21 | -1.014596 | 0.332668 | 0.865792 | 0.2423445E+00 | 0.9689310E+00 | 0.3376786E+01 | 0.6699499E+01 | 0.2947365E-01 | 0.4319615E+00 | -0.6216903E+00 | -0.1897288E+00 |
| 22 | -1.029872 | 0.676759 | -1.164285 | 0.6110767E-01 | 0.2734701E+00 | 0.1940741E+00 | 0.2388890E+01 | 0.1022659E+00 | 0.7279877E-01 | -0.7723002E-01 | -0.4431246E-02 |
| 23 | -1.169364 | 1.720069 | -2.427401 | 0.3329492E+00 | -0.1884649E+01 | 0.6826855E+01 | -0.5848071E+01 | 0.2260327E-01 | 0.1451235E+00 | -0.7614093E+00 | -0.6162858E+00 |
| 24 | -1.344129 | 0.545452 | -2.743053 | 0.3318395E+00 | -0.1885088E+01 | 0.6810943E+01 | -0.5814269E+01 | 0.2149529E-01 | 0.1425024E+00 | -0.7562766E+00 | -0.6137743E+00 |
| 25 | 1.143078 | -1.134410 | -0.392380 | 0.3289233E+00 | -0.1888667E+01 | 0.6797294E+01 | -0.5718501E+01 | 0.2104987E-01 | 0.1352364E+00 | -0.7426396E+00 | -0.6074031E+00 |
| 26 | 1.591487 | -0.053935 | 0.010562 | 0.3297141E+00 | -0.1893227E+01 | 0.6788408E+01 | -0.5727605E+01 | 0.2142826E-01 | 0.1362812E+00 | -0.7458692E+00 | -0.6095880E+00 |
| 27 | 0.439718 | 2.563950 | 0.547666 | 0.3318176E+00 | -0.1884445E+01 | 0.6807013E+01 | -0.5815612E+01 | 0.2153258E-01 | 0.1425592E+00 | -0.7562296E+00 | -0.6136704E+00 |
| 28 | -3.215956 | 1.401114 | -0.710779 | 0.3299128E+00 | -0.1894801E+01 | 0.6798938E+01 | -0.5728595E+01 | 0.2148623E-01 | 0.1364726E+00 | -0.7466455E+00 | -0.6101729E+00 |
| 29 | -3.200970 | 1.458360 | 0.525070 | 0.3289341E+00 | -0.1888720E+01 | 0.6797042E+01 | -0.5718652E+01 | 0.2117197E-01 | 0.1352522E+00 | -0.7426843E+00 | -0.6074322E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 21 | 1 | 2 | 1.709236 | 1.709380 | 21 |
| 2 | 20 | 1 | 3 | 2.139073 | 2.139918 | 25 |
| 3 | 18 | 1 | 4 | 2.139783 | 2.140641 | 25 |
| 4 | 22 | 1 | 5 | 2.254770 | 2.255718 | 27 |
| 5 | 16 | 1 | 6 | 1.709250 | 1.709388 | 21 |
| 6 | 19 | 1 | 7 | 2.256022 | 2.256966 | 27 |
| 7 | 25 | 3 | 13 | 0.983917 | 0.984337 | 17 |
| 8 | 26 | 3 | 14 | 0.983485 | 0.983802 | 16 |
| 9 | 28 | 4 | 10 | 0.983291 | 0.983639 | 16 |
| 10 | 29 | 4 | 15 | 0.983882 | 0.984295 | 16 |
| 11 | 24 | 5 | 11 | 0.981121 | 0.981241 | 17 |
| 12 | 23 | 5 | 12 | 0.980543 | 0.980649 | 17 |
| 13 | 17 | 7 | 8 | 0.980607 | 0.980710 | 18 |
| 14 | 27 | 7 | 9 | 0.981143 | 0.981264 | 17 |
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