GENERAL INFO
| Title: | /SiMo Si01Mo00O04-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114630 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O4Si |
| 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 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -29.1589 | eV |
| Kinetic Energy | 36.9760 | eV |
| Coulomb (Steric+OrbInt) Energy | 6.6456 | eV |
| XC Energy | -54.5668 | eV |
| Solvation | -10.4622 | eV |
| Total Bonding Energy | -50.5662 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000012807 |
| Orthogonalized Fragments: | 0.00005579310899 |
| SCF: | 0.00003118862520 |
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 |
|---|---|---|---|
| 5.26325871 | 2.54742367 | -14.08044267 | 15.24631514 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.28374978 | 4.26786228 | 13.44244367 | 8.93000930 | -0.67781253 | -12.21375909 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.887644 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 39.533 | 26.010 | 12.643 | 78.185 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 22.746 | 24.523 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 15.623 | 21.585 | |
| G (kJ.mol-1 // kcal.mol-1) | -4871.3 // -1164.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Si | -0.438589 | 0.091303 | 1.035721 |
| O | 0.263320 | 1.656418 | 1.381432 |
| O | 0.656107 | -0.801265 | 0.265226 |
| O | -1.158812 | -0.383673 | 2.387168 |
| O | -1.721893 | 0.486743 | -0.085996 |
| H | 0.968624 | 1.819219 | 0.727707 |
| H | -1.351773 | 0.455224 | -0.987773 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 7 |
| 3,-1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.438589 | 0.091303 | 1.035721 | 0.1943528E+04 |
| 2 | 0.263320 | 1.656418 | 1.381432 | 0.3186308E+03 |
| 3 | 0.656107 | -0.801265 | 0.265226 | 0.3187567E+03 |
| 4 | -1.158812 | -0.383673 | 2.387168 | 0.3187319E+03 |
| 5 | -1.721893 | 0.486743 | -0.085996 | 0.3186307E+03 |
| 6 | 0.968624 | 1.819219 | 0.727707 | 0.4794263E+00 |
| 7 | -1.351773 | 0.455224 | -0.987773 | 0.4794949E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | -0.740349 | -0.103500 | 1.598636 | 0.1568562E+00 | 0.9178741E+00 | 0.2290470E+01 | 0.3425044E+01 | 0.2372703E-02 | 0.2839690E+00 | -0.3384695E+00 | -0.5450047E-01 |
| 9 | -0.950152 | 0.253788 | 0.564790 | 0.1102331E+00 | 0.4890528E+00 | 0.7998527E+00 | 0.3570900E+01 | 0.5918581E-01 | 0.1542737E+00 | -0.1862843E+00 | -0.3201054E-01 |
| 10 | 0.804009 | 1.779862 | 0.878437 | 0.3397751E+00 | -0.1645553E+01 | 0.6255715E+01 | -0.6928198E+01 | 0.1131050E-01 | 0.2007711E+00 | -0.8129306E+00 | -0.6121595E+00 |
| 11 | -1.435866 | 0.462575 | -0.777460 | 0.3398340E+00 | -0.1645983E+01 | 0.6258618E+01 | -0.6928396E+01 | 0.1128076E-01 | 0.2008370E+00 | -0.8131698E+00 | -0.6123327E+00 |
| 12 | 0.017177 | -0.277819 | 0.712973 | 0.1545850E+00 | 0.9009936E+00 | 0.2198613E+01 | 0.3405416E+01 | 0.1968025E-02 | 0.2780097E+00 | -0.3307710E+00 | -0.5276128E-01 |
| 13 | -0.143166 | 0.729168 | 1.161291 | 0.1102202E+00 | 0.4888344E+00 | 0.7993415E+00 | 0.3571796E+01 | 0.5937479E-01 | 0.1542231E+00 | -0.1862376E+00 | -0.3201450E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 13 | 1 | 2 | 1.749793 | 1.750350 | 21 |
| 2 | 12 | 1 | 3 | 1.608943 | 1.608963 | 20 |
| 3 | 8 | 1 | 4 | 1.603350 | 1.603375 | 21 |
| 4 | 9 | 1 | 5 | 1.749712 | 1.750272 | 23 |
| 5 | 10 | 2 | 6 | 0.975353 | 0.975425 | 16 |
| 6 | 11 | 5 | 7 | 0.975287 | 0.975360 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 103.63 |
| System | 20.00 |
| Elapsed | 130.15 |
Report data
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