GENERAL INFO
| Title: | /SiMo Si00Mo03O09-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114622 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo3O9 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.80 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.01 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -74.7992 | eV |
| Kinetic Energy | 87.9620 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.1127 | eV |
| XC Energy | -60.5170 | eV |
| Solvation | -3.9697 | eV |
| Total Bonding Energy | -95.4367 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022077 |
| Orthogonalized Fragments: | 0.00011700794198 |
| SCF: | 0.00005147485326 |
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 |
|---|---|---|---|
| -4.77408432 | -6.43131127 | -1.76856842 | 8.20252888 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.06893167 | 7.30112135 | 1.94186371 | 8.88155232 | -1.76715764 | -4.81262065 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.012253 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.125 | 33.558 | 49.005 | 126.688 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 31.558 | 33.335 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 43.197 | 49.159 | |
| G (kJ.mol-1 // kcal.mol-1) | -9224.3 // -2204.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.464735 | -0.714932 | -1.055941 |
| O | -0.904673 | 1.826084 | -0.238176 |
| O | 0.492575 | -0.798329 | -1.073950 |
| O | -1.061702 | -3.354312 | -0.293248 |
| O | 1.703734 | 1.937090 | -1.670575 |
| O | 1.738248 | 1.119652 | 0.937149 |
| O | -3.526517 | 2.092022 | -1.615680 |
| O | -3.551763 | 1.267317 | 0.990967 |
| O | -1.043072 | -2.411405 | -2.931495 |
| Mo | -2.673490 | 1.152286 | -0.470766 |
| Mo | -1.017777 | -1.826766 | -1.343063 |
| Mo | 0.819080 | 1.056569 | -0.502617 |
| H | -1.036223 | -3.220701 | 0.685828 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 13 |
| 3,-1 | 13 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.464735 | -0.714932 | -1.055941 | 0.3190318E+03 |
| 2 | -0.904673 | 1.826084 | -0.238176 | 0.3189909E+03 |
| 3 | 0.492575 | -0.798329 | -1.073950 | 0.3190314E+03 |
| 4 | -1.061702 | -3.354312 | -0.293248 | 0.3189045E+03 |
| 5 | 1.703734 | 1.937090 | -1.670575 | 0.3196033E+03 |
| 6 | 1.738248 | 1.119652 | 0.937149 | 0.3196077E+03 |
| 7 | -3.526517 | 2.092022 | -1.615680 | 0.3196038E+03 |
| 8 | -3.551763 | 1.267317 | 0.990967 | 0.3196078E+03 |
| 9 | -1.043072 | -2.411405 | -2.931495 | 0.3197028E+03 |
| 10 | -2.673490 | 1.152286 | -0.470766 | 0.1240640E+06 |
| 11 | -1.017777 | -1.826766 | -1.343063 | 0.1240648E+06 |
| 12 | 0.819080 | 1.056569 | -0.502617 | 0.1240640E+06 |
| 13 | -1.036223 | -3.220701 | 0.685828 | 0.4392301E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | -2.550147 | 0.171023 | -0.775258 | 0.1201918E+00 | 0.5127187E+00 | 0.7937611E+00 | 0.3934221E+01 | 0.2506030E-01 | 0.1695010E+00 | -0.2108223E+00 | -0.4132130E-01 |
| 16 | -1.776040 | -1.226071 | -1.187999 | 0.1657460E+00 | 0.6727428E+00 | 0.1526708E+01 | 0.5122744E+01 | 0.3000751E-01 | 0.2557192E+00 | -0.3432527E+00 | -0.8753349E-01 |
| 17 | -0.225247 | -1.269702 | -1.197603 | 0.1658387E+00 | 0.6734779E+00 | 0.1529671E+01 | 0.5121922E+01 | 0.2974523E-01 | 0.2559756E+00 | -0.3435816E+00 | -0.8760608E-01 |
| 18 | -3.147036 | 1.215683 | 0.313235 | 0.2456006E+00 | 0.8376156E+00 | 0.3115110E+01 | 0.7924114E+01 | 0.4498872E-02 | 0.4161593E+00 | -0.6229148E+00 | -0.2067554E+00 |
| 19 | -3.133511 | 1.657688 | -1.084044 | 0.2456252E+00 | 0.8375585E+00 | 0.3114517E+01 | 0.7925980E+01 | 0.4408619E-02 | 0.4161961E+00 | -0.6230025E+00 | -0.2068064E+00 |
| 20 | 0.634029 | 0.082659 | -0.799704 | 0.1200859E+00 | 0.5121751E+00 | 0.7923706E+00 | 0.3932614E+01 | 0.2512032E-01 | 0.1692870E+00 | -0.2105302E+00 | -0.4124319E-01 |
| 21 | -1.734290 | 1.496587 | -0.352233 | 0.1412480E+00 | 0.5895733E+00 | 0.1096282E+01 | 0.4477606E+01 | 0.1832510E-01 | 0.2082571E+00 | -0.2691209E+00 | -0.6086377E-01 |
| 22 | -0.097079 | 1.451732 | -0.367122 | 0.1415600E+00 | 0.5912624E+00 | 0.1102228E+01 | 0.4481261E+01 | 0.1861000E-01 | 0.2089438E+00 | -0.2700720E+00 | -0.6112819E-01 |
| 23 | -1.039627 | -2.616433 | -0.763246 | 0.1688488E+00 | 0.6189844E+00 | 0.1468529E+01 | 0.5742442E+01 | 0.1309427E+00 | 0.2512675E+00 | -0.3477888E+00 | -0.9652137E-01 |
| 24 | -1.031358 | -2.140308 | -2.196909 | 0.2561414E+00 | 0.8667672E+00 | 0.3382877E+01 | 0.8213161E+01 | 0.1147118E-01 | 0.4410820E+00 | -0.6654722E+00 | -0.2243902E+00 |
| 25 | -1.041635 | -3.244608 | 0.470433 | 0.3213256E+00 | -0.1751697E+01 | 0.6131454E+01 | -0.5930116E+01 | 0.3834992E-02 | 0.1408741E+00 | -0.7196723E+00 | -0.5787982E+00 |
| 26 | 1.314611 | 1.092015 | 0.269551 | 0.2455205E+00 | 0.8369546E+00 | 0.3111606E+01 | 0.7926064E+01 | 0.4529702E-02 | 0.4158989E+00 | -0.6225592E+00 | -0.2066603E+00 |
| 27 | 1.296100 | 1.530094 | -1.128306 | 0.2455490E+00 | 0.8371686E+00 | 0.3111956E+01 | 0.7925570E+01 | 0.4276969E-02 | 0.4159880E+00 | -0.6226839E+00 | -0.2066959E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -0.957683 | 0.148721 | -0.770530 | 0.8453921E-02 | 0.2802542E-01 | 0.5978188E-03 | 0.8626304E+00 | -0.1356443E+01 | 0.5678218E-02 | -0.4350083E-02 | 0.1328136E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 14 | 1 | 3 | 1.967869 | 1.968179 | 23 |
| 2 | 16 | 1 | 4 | 1.847242 | 1.847546 | 23 |
| 3 | 21 | 2 | 3 | 1.907044 | 1.907285 | 23 |
| 4 | 22 | 2 | 6 | 1.906150 | 1.906392 | 23 |
| 5 | 19 | 3 | 10 | 1.709265 | 1.709370 | 21 |
| 6 | 18 | 3 | 11 | 1.709169 | 1.709289 | 21 |
| 7 | 17 | 4 | 5 | 1.846962 | 1.847267 | 23 |
| 8 | 23 | 4 | 7 | 1.854033 | 1.855306 | 23 |
| 9 | 24 | 4 | 12 | 1.692796 | 1.692817 | 20 |
| 10 | 20 | 5 | 6 | 1.968165 | 1.968469 | 23 |
| 11 | 27 | 6 | 8 | 1.709402 | 1.709504 | 21 |
| 12 | 26 | 6 | 9 | 1.709320 | 1.709438 | 21 |
| 13 | 25 | 7 | 13 | 0.988480 | 0.988851 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 784.99 |
| System | 97.01 |
| Elapsed | 917.98 |
Report data
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