GENERAL INFO
| Title: | /SiMo Si01Mo00O04-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114641 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO4Si |
| 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: | -3 |
| 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 | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.03 |
| 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 | -25.0144 | eV |
| Kinetic Energy | 32.4169 | eV |
| Coulomb (Steric+OrbInt) Energy | 22.7666 | eV |
| XC Energy | -56.7736 | eV |
| Solvation | -22.1855 | eV |
| Total Bonding Energy | -48.7899 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000012773 |
| Orthogonalized Fragments: | 0.00003101316319 |
| SCF: | 0.00002128169301 |
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 |
|---|---|---|---|
| 1.65306267 | -2.99699175 | -17.01255635 | 17.35343336 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 9.09844103 | 0.27719793 | 10.52974496 | 1.88279530 | -4.24843049 | -10.98123633 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.580342 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 39.501 | 25.959 | 12.181 | 77.641 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 15.387 | 17.164 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 13.422 | 19.384 | |
| G (kJ.mol-1 // kcal.mol-1) | -4730.1 // -1130.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Si | -0.274614 | 0.178051 | 1.008815 |
| O | 0.503805 | 1.531455 | 1.512420 |
| O | 0.693685 | -0.950293 | 0.305001 |
| O | -1.331945 | -0.454056 | 2.099418 |
| O | -1.302557 | 0.824067 | -0.330297 |
| H | -1.804662 | 0.065630 | -0.682620 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 6 |
| 3,-1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.274614 | 0.178051 | 1.008815 | 0.1943511E+04 |
| 2 | 0.503805 | 1.531455 | 1.512420 | 0.3187141E+03 |
| 3 | 0.693685 | -0.950293 | 0.305001 | 0.3187283E+03 |
| 4 | -1.331945 | -0.454056 | 2.099418 | 0.3187288E+03 |
| 5 | -1.302557 | 0.824067 | -0.330297 | 0.3186844E+03 |
| 6 | -1.804662 | 0.065630 | -0.682620 | 0.4861819E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7 | -1.685729 | 0.243557 | -0.598698 | 0.3397927E+00 | -0.1578498E+01 | 0.6127859E+01 | -0.7223134E+01 | 0.1089465E-01 | 0.2119880E+00 | -0.8186006E+00 | -0.6066126E+00 |
| 8 | 0.124792 | -0.288229 | 0.714998 | 0.1417419E+00 | 0.7721005E+00 | 0.1691924E+01 | 0.3439031E+01 | 0.1703261E-01 | 0.2393200E+00 | -0.2856149E+00 | -0.4629487E-01 |
| 9 | 0.046610 | 0.739685 | 1.215771 | 0.1432427E+00 | 0.7849901E+00 | 0.1750219E+01 | 0.3442468E+01 | 0.9259136E-02 | 0.2434277E+00 | -0.2906078E+00 | -0.4718014E-01 |
| 10 | -0.714337 | -0.082650 | 1.458326 | 0.1416706E+00 | 0.7712509E+00 | 0.1688821E+01 | 0.3439936E+01 | 0.1712009E-01 | 0.2390857E+00 | -0.2853587E+00 | -0.4627299E-01 |
| 11 | -0.698279 | 0.424145 | 0.462557 | 0.9553521E-01 | 0.3845395E+00 | 0.5061026E+00 | 0.3577761E+01 | 0.5199887E-01 | 0.1214145E+00 | -0.1466942E+00 | -0.2527964E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 9 | 1 | 2 | 1.640505 | 1.640519 | 22 |
| 2 | 8 | 1 | 3 | 1.645028 | 1.645044 | 21 |
| 3 | 10 | 1 | 4 | 1.645273 | 1.645289 | 21 |
| 4 | 11 | 1 | 5 | 1.807547 | 1.808043 | 22 |
| 5 | 7 | 5 | 6 | 0.975433 | 0.975482 | 15 |
Timing
| Factor | |
|---|---|
| Cpu | 88.05 |
| System | 17.99 |
| Elapsed | 112.21 |
Report data
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