GENERAL INFO
| Title: | /VW V00W01O04-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115978 |
| 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 | 0.34 |
| System | 0.00 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.19 |
| System | 0.03 |
| Elapsed | 1.27 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -35.9726 | eV |
| Kinetic Energy | 42.4118 | eV |
| Coulomb (Steric+OrbInt) Energy | -15.4102 | eV |
| XC Energy | -38.6060 | eV |
| Solvation | -0.7900 | eV |
| Total Bonding Energy | -48.3670 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006190 |
| Orthogonalized Fragments: | 0.00003457507760 |
| SCF: | 0.00005361064698 |
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 | -4.65585119 | 4.65585119 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.37368175 | -4.39324160 | -0.00000000 | -10.31593392 | 0.00000000 | 2.94225217 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.831168 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.449 | 25.129 | 16.457 | 84.035 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 21.938 | 23.716 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 16.956 | 22.918 | |
| G (kJ.mol-1 // kcal.mol-1) | -4669.8 // -1116.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.000000 | 0.000000 | -0.707227 |
| O | 0.943475 | 1.051824 | 0.297847 |
| O | 1.115387 | -1.112601 | -1.758024 |
| O | -0.943475 | -1.051824 | 0.297847 |
| O | -1.115387 | 1.112601 | -1.758024 |
| H | 2.003692 | -0.769744 | -1.992404 |
| H | -2.003692 | 0.769744 | -1.992404 |
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 | -0.707227 | 0.4361417E+07 |
| 2 | 0.943475 | 1.051824 | 0.297847 | 0.3193540E+03 |
| 3 | 1.115387 | -1.112601 | -1.758024 | 0.3187002E+03 |
| 4 | -0.943475 | -1.051824 | 0.297847 | 0.3193540E+03 |
| 5 | -1.115387 | 1.112601 | -1.758024 | 0.3187001E+03 |
| 6 | 2.003692 | -0.769744 | -1.992404 | 0.4544805E+00 |
| 7 | -2.003692 | 0.769744 | -1.992404 | 0.4544823E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 1.804842 | -0.843003 | -1.938407 | 0.3303544E+00 | -0.1753720E+01 | 0.6345533E+01 | -0.6203259E+01 | 0.1891268E-02 | 0.1609958E+00 | -0.7604215E+00 | -0.5994257E+00 |
| 9 | -0.510467 | -0.569385 | -0.160179 | 0.2460155E+00 | 0.8839058E+00 | 0.3234821E+01 | 0.7530283E+01 | 0.1633378E-01 | 0.4246535E+00 | -0.6283306E+00 | -0.2036771E+00 |
| 10 | 0.510467 | 0.569385 | -0.160179 | 0.2460155E+00 | 0.8839058E+00 | 0.3234821E+01 | 0.7530283E+01 | 0.1633378E-01 | 0.4246535E+00 | -0.6283306E+00 | -0.2036771E+00 |
| 11 | 0.614461 | -0.571450 | -1.264827 | 0.1612618E+00 | 0.6253009E+00 | 0.1406399E+01 | 0.5265142E+01 | 0.1040135E+00 | 0.2413959E+00 | -0.3264666E+00 | -0.8507067E-01 |
| 12 | -0.614461 | 0.571450 | -1.264827 | 0.1612618E+00 | 0.6253009E+00 | 0.1406399E+01 | 0.5265142E+01 | 0.1040135E+00 | 0.2413959E+00 | -0.3264666E+00 | -0.8507067E-01 |
| 13 | -1.804842 | 0.843003 | -1.938407 | 0.3303544E+00 | -0.1753720E+01 | 0.6345533E+01 | -0.6203259E+01 | 0.1891268E-02 | 0.1609958E+00 | -0.7604215E+00 | -0.5994257E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 10 | 1 | 2 | 1.733970 | 1.734038 | 21 |
| 2 | 11 | 1 | 3 | 1.893711 | 1.894926 | 23 |
| 3 | 9 | 1 | 4 | 1.733970 | 1.734036 | 21 |
| 4 | 12 | 1 | 5 | 1.893711 | 1.894923 | 23 |
| 5 | 8 | 3 | 6 | 0.980598 | 0.980809 | 18 |
| 6 | 13 | 5 | 7 | 0.980598 | 0.980807 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 66.27 |
| System | 22.98 |
| Elapsed | 94.89 |
Report data
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