GENERAL INFO
| Title: | /PMoW P00Mo00W01O04-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115194 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O4W |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| 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 | 0.39 |
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 | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -35.9751 | eV |
| Kinetic Energy | 42.4208 | eV |
| Coulomb (Steric+OrbInt) Energy | -15.4158 | eV |
| XC Energy | -38.6064 | eV |
| Solvation | -0.7902 | eV |
| Total Bonding Energy | -48.3667 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006190 |
| Orthogonalized Fragments: | 0.00003458048314 |
| SCF: | 0.00005363304723 |
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 | -4.66641883 | 4.66641883 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.33209949 | -4.37888264 | 0.00000000 | -10.31517356 | 0.00000000 | 2.98307407 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.831651 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.449 | 25.129 | 16.359 | 83.936 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 21.941 | 23.718 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 16.944 | 22.905 | |
| G (kJ.mol-1 // kcal.mol-1) | -4669.7 // -1116.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.000000 | 0.000000 | -0.705577 |
| O | 0.944075 | 1.051126 | 0.299624 |
| O | 1.113806 | -1.112942 | -1.757644 |
| O | -0.944075 | -1.051126 | 0.299624 |
| O | -1.113806 | 1.112942 | -1.757644 |
| H | 2.000604 | -0.768245 | -1.995341 |
| H | -2.000604 | 0.768245 | -1.995341 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 7 |
| 3,-1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.000000 | 0.000000 | -0.705577 | 0.4361417E+07 |
| 2 | 0.944075 | 1.051126 | 0.299624 | 0.3193539E+03 |
| 3 | 1.113806 | -1.112942 | -1.757644 | 0.3187009E+03 |
| 4 | -0.944075 | -1.051126 | 0.299624 | 0.3193539E+03 |
| 5 | -1.113806 | 1.112942 | -1.757644 | 0.3187008E+03 |
| 6 | 2.000604 | -0.768245 | -1.995341 | 0.4544233E+00 |
| 7 | -2.000604 | 0.768245 | -1.995341 | 0.4544251E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | -0.510800 | -0.569003 | -0.158465 | 0.2460310E+00 | 0.8839421E+00 | 0.3235237E+01 | 0.7530766E+01 | 0.1638156E-01 | 0.4246887E+00 | -0.6283919E+00 | -0.2037032E+00 |
| 9 | -0.613567 | 0.571626 | -1.263950 | 0.1612836E+00 | 0.6252974E+00 | 0.1406630E+01 | 0.5266354E+01 | 0.1040676E+00 | 0.2414261E+00 | -0.3265279E+00 | -0.8510177E-01 |
| 10 | -1.802074 | 0.841914 | -1.940595 | 0.3302904E+00 | -0.1752916E+01 | 0.6341137E+01 | -0.6204099E+01 | 0.1903609E-02 | 0.1609834E+00 | -0.7601957E+00 | -0.5992123E+00 |
| 11 | 0.613567 | -0.571626 | -1.263950 | 0.1612836E+00 | 0.6252973E+00 | 0.1406630E+01 | 0.5266354E+01 | 0.1040676E+00 | 0.2414261E+00 | -0.3265279E+00 | -0.8510178E-01 |
| 12 | 1.802074 | -0.841914 | -1.940595 | 0.3302904E+00 | -0.1752916E+01 | 0.6341137E+01 | -0.6204099E+01 | 0.1903609E-02 | 0.1609834E+00 | -0.7601957E+00 | -0.5992123E+00 |
| 13 | 0.510800 | 0.569003 | -0.158465 | 0.2460310E+00 | 0.8839421E+00 | 0.3235237E+01 | 0.7530766E+01 | 0.1638156E-01 | 0.4246887E+00 | -0.6283919E+00 | -0.2037032E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 13 | 1 | 2 | 1.733946 | 1.734013 | 21 |
| 2 | 11 | 1 | 3 | 1.893687 | 1.894898 | 23 |
| 3 | 8 | 1 | 4 | 1.733946 | 1.734011 | 21 |
| 4 | 9 | 1 | 5 | 1.893687 | 1.894895 | 23 |
| 5 | 12 | 3 | 6 | 0.980677 | 0.980888 | 18 |
| 6 | 10 | 5 | 7 | 0.980677 | 0.980886 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 120.84 |
| System | 18.91 |
| Elapsed | 148.71 |
Report data
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