GENERAL INFO
| Title: | /SiW Si00W01O04-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115035 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O4W |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | T(D) |
| 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 | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -28.6021 | eV |
| Kinetic Energy | 44.9197 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.0914 | eV |
| XC Energy | -45.7852 | eV |
| Solvation | -9.4033 | eV |
| Total Bonding Energy | -48.9623 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006151 |
| Orthogonalized Fragments: | 0.00003048130660 |
| SCF: | 0.00004665480913 |
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 |
|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | -0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.288360 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.425 | 21.365 | 8.320 | 72.109 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 8.220 | 9.997 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 11.076 | 17.037 | |
| G (kJ.mol-1 // kcal.mol-1) | -4769.8 // -1140 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.000000 | 0.000000 | 0.000000 |
| O | -1.041746 | 1.041746 | 1.041746 |
| O | 1.041746 | -1.041746 | 1.041746 |
| O | -1.041746 | -1.041746 | -1.041746 |
| O | 1.041746 | 1.041746 | -1.041746 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 5 |
| 3,-1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.000000 | 0.4361418E+07 |
| 2 | -1.041746 | 1.041746 | 1.041746 | 0.3190755E+03 |
| 3 | 1.041746 | -1.041746 | 1.041746 | 0.3190755E+03 |
| 4 | -1.041746 | -1.041746 | -1.041746 | 0.3190755E+03 |
| 5 | 1.041746 | 1.041746 | -1.041746 | 0.3190755E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6 | 0.560598 | -0.560598 | 0.560598 | 0.2045811E+00 | 0.7585389E+00 | 0.2205053E+01 | 0.6452742E+01 | 0.3996803E-14 | 0.3303672E+00 | -0.4710996E+00 | -0.1407324E+00 |
| 7 | 0.560598 | 0.560598 | -0.560598 | 0.2045811E+00 | 0.7585389E+00 | 0.2205053E+01 | 0.6452742E+01 | 0.1332268E-14 | 0.3303672E+00 | -0.4710996E+00 | -0.1407324E+00 |
| 8 | -0.560598 | -0.560598 | -0.560598 | 0.2045811E+00 | 0.7585389E+00 | 0.2205053E+01 | 0.6452742E+01 | 0.1110223E-14 | 0.3303672E+00 | -0.4710996E+00 | -0.1407324E+00 |
| 9 | -0.560598 | 0.560598 | 0.560598 | 0.2045811E+00 | 0.7585389E+00 | 0.2205053E+01 | 0.6452743E+01 | 0.6661338E-15 | 0.3303672E+00 | -0.4710996E+00 | -0.1407324E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 9 | 1 | 2 | 1.804357 | 1.804357 | 21 |
| 2 | 6 | 1 | 3 | 1.804357 | 1.804357 | 21 |
| 3 | 8 | 1 | 4 | 1.804357 | 1.804357 | 21 |
| 4 | 7 | 1 | 5 | 1.804357 | 1.804357 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 39.85 |
| System | 6.33 |
| Elapsed | 49.09 |
Report data
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