GENERAL INFO
| Title: | /SiMo Si01Mo00O04-3H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114610 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O4Si |
| 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 | 0.36 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.66 |
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 | -33.3237 | eV |
| Kinetic Energy | 39.4803 | eV |
| Coulomb (Steric+OrbInt) Energy | -2.5487 | eV |
| XC Energy | -51.9200 | eV |
| Solvation | -3.2998 | eV |
| Total Bonding Energy | -51.6119 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000012831 |
| Orthogonalized Fragments: | 0.00003847606087 |
| SCF: | 0.00003209067632 |
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 |
|---|---|---|---|
| -2.05379919 | 2.76851771 | -4.57562790 | 5.72880024 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.85167084 | 6.27328670 | -1.77697095 | -2.48489578 | 1.73360053 | -2.36677506 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.188177 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 39.565 | 26.058 | 15.141 | 80.764 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 30.065 | 31.843 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 17.845 | 23.807 | |
| G (kJ.mol-1 // kcal.mol-1) | -4944.8 // -1181.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Si | -0.267312 | 0.171590 | 0.918067 |
| O | 0.445289 | 1.596683 | 1.497962 |
| O | 0.678370 | -0.918979 | 0.282598 |
| O | -1.045326 | -0.412808 | 2.304289 |
| O | -1.474411 | 0.786486 | -0.111705 |
| H | 0.959130 | 2.054547 | 0.806579 |
| H | -1.725565 | 0.200584 | 2.640282 |
| H | -1.792695 | 0.094643 | -0.721759 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 8 |
| 3,-1 | 7 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.267312 | 0.171590 | 0.918067 | 0.1943506E+04 |
| 2 | 0.445289 | 1.596683 | 1.497962 | 0.3185661E+03 |
| 3 | 0.678370 | -0.918979 | 0.282598 | 0.3187977E+03 |
| 4 | -1.045326 | -0.412808 | 2.304289 | 0.3185640E+03 |
| 5 | -1.474411 | 0.786486 | -0.111705 | 0.3185874E+03 |
| 6 | 0.959130 | 2.054547 | 0.806579 | 0.4716188E+00 |
| 7 | -1.725565 | 0.200584 | 2.640282 | 0.4723466E+00 |
| 8 | -1.792695 | 0.094643 | -0.721759 | 0.4715140E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9 | -0.600488 | -0.048806 | 1.487994 | 0.1262875E+00 | 0.6118297E+00 | 0.1225067E+01 | 0.3580274E+01 | 0.7423025E-01 | 0.1932432E+00 | -0.2335290E+00 | -0.4028578E-01 |
| 10 | -0.765832 | 0.407579 | 0.489732 | 0.1242005E+00 | 0.5943010E+00 | 0.1152003E+01 | 0.3584917E+01 | 0.8234909E-01 | 0.1878218E+00 | -0.2270684E+00 | -0.3924656E-01 |
| 11 | -1.568721 | 0.062179 | 2.560774 | 0.3382880E+00 | -0.1696078E+01 | 0.6339920E+01 | -0.6672856E+01 | 0.7030742E-02 | 0.1888905E+00 | -0.8018005E+00 | -0.6129100E+00 |
| 12 | -1.718125 | 0.250941 | -0.580620 | 0.3384295E+00 | -0.1707324E+01 | 0.6358607E+01 | -0.6633521E+01 | 0.8573346E-02 | 0.1873448E+00 | -0.8015206E+00 | -0.6141759E+00 |
| 13 | 0.031430 | 0.761002 | 1.138286 | 0.1258537E+00 | 0.6075374E+00 | 0.1209132E+01 | 0.3584955E+01 | 0.6350160E-01 | 0.1920060E+00 | -0.2321276E+00 | -0.4012164E-01 |
| 14 | 0.128133 | -0.284909 | 0.652993 | 0.1668573E+00 | 0.1030817E+01 | 0.2742333E+01 | 0.3380703E+01 | 0.1026934E-01 | 0.3170063E+00 | -0.3763084E+00 | -0.5930213E-01 |
| 15 | 0.840460 | 1.947477 | 0.962657 | 0.3383123E+00 | -0.1704772E+01 | 0.6357298E+01 | -0.6639622E+01 | 0.7588946E-02 | 0.1874980E+00 | -0.8011889E+00 | -0.6136909E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 13 | 1 | 2 | 1.695572 | 1.696270 | 21 |
| 2 | 14 | 1 | 3 | 1.577174 | 1.577175 | 19 |
| 3 | 9 | 1 | 4 | 1.693647 | 1.694674 | 21 |
| 4 | 10 | 1 | 5 | 1.701651 | 1.702231 | 22 |
| 5 | 15 | 2 | 6 | 0.975542 | 0.975681 | 17 |
| 6 | 11 | 4 | 7 | 0.975637 | 0.975778 | 18 |
| 7 | 12 | 5 | 8 | 0.975765 | 0.975891 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 134.76 |
| System | 21.83 |
| Elapsed | 165.04 |
Report data
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