GENERAL INFO
| Title: | /SiW Si00W01O04-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115025 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO4W |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
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 | -32.2435 | eV |
| Kinetic Energy | 44.5137 | eV |
| Coulomb (Steric+OrbInt) Energy | -16.0605 | eV |
| XC Energy | -42.4007 | eV |
| Solvation | -2.8383 | eV |
| Total Bonding Energy | -49.0295 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006170 |
| Orthogonalized Fragments: | 0.00003246281553 |
| SCF: | 0.00004946685741 |
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 |
|---|---|---|---|
| -0.06278491 | -5.26662649 | -3.35564420 | 6.24512967 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.78813420 | 2.36552964 | -8.81934570 | -9.01431346 | -6.83444034 | 4.22617926 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.559511 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.437 | 26.415 | 12.966 | 81.818 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 15.119 | 16.897 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 14.045 | 20.007 | |
| G (kJ.mol-1 // kcal.mol-1) | -4759.5 // -1137.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.654163 | 1.356312 | -0.020264 |
| O | -0.300626 | 2.391865 | 1.050730 |
| O | 1.739216 | 0.343257 | 0.944920 |
| O | -0.428843 | 0.297079 | -0.937572 |
| O | 1.648942 | 2.524402 | -1.200610 |
| H | 2.247054 | 2.070767 | -1.828204 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 6 |
| 3,-1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.654163 | 1.356312 | -0.020264 | 0.4361418E+07 |
| 2 | -0.300626 | 2.391865 | 1.050730 | 0.3192017E+03 |
| 3 | 1.739216 | 0.343257 | 0.944920 | 0.3191940E+03 |
| 4 | -0.428843 | 0.297079 | -0.937572 | 0.3191927E+03 |
| 5 | 1.648942 | 2.524402 | -1.200610 | 0.3186603E+03 |
| 6 | 2.247054 | 2.070767 | -1.828204 | 0.4634451E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7 | 1.238471 | 0.808028 | 0.502191 | 0.2234660E+00 | 0.8184977E+00 | 0.2656965E+01 | 0.6928111E+01 | 0.1066895E-01 | 0.3726930E+00 | -0.5407617E+00 | -0.1680686E+00 |
| 8 | 1.193070 | 1.952227 | -0.657067 | 0.1449059E+00 | 0.5681507E+00 | 0.1118557E+01 | 0.4848713E+01 | 0.9706199E-01 | 0.2094751E+00 | -0.2769125E+00 | -0.6743742E-01 |
| 9 | 0.068381 | 0.783145 | -0.513869 | 0.2233002E+00 | 0.8176246E+00 | 0.2651260E+01 | 0.6926934E+01 | 0.1058762E-01 | 0.3722554E+00 | -0.5401047E+00 | -0.1678493E+00 |
| 10 | 2.110468 | 2.170574 | -1.684646 | 0.3336816E+00 | -0.1709245E+01 | 0.6282360E+01 | -0.6471864E+01 | 0.2103676E-02 | 0.1760425E+00 | -0.7793961E+00 | -0.6033536E+00 |
| 11 | 0.137201 | 1.912997 | 0.559726 | 0.2240482E+00 | 0.8180517E+00 | 0.2656057E+01 | 0.6962015E+01 | 0.1650672E-01 | 0.3736456E+00 | -0.5427783E+00 | -0.1691327E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 11 | 1 | 2 | 1.769469 | 1.769568 | 23 |
| 2 | 7 | 1 | 3 | 1.770650 | 1.770699 | 23 |
| 3 | 9 | 1 | 4 | 1.770969 | 1.771017 | 22 |
| 4 | 8 | 1 | 5 | 1.935779 | 1.936894 | 23 |
| 5 | 10 | 5 | 6 | 0.978466 | 0.978631 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 109.27 |
| System | 19.39 |
| Elapsed | 136.79 |
Report data
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