GENERAL INFO
| Title: | /W W01O04-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115454 |
| 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 | 0.34 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.24 |
| System | 0.02 |
| Elapsed | 1.33 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -32.2410 | eV |
| Kinetic Energy | 44.5098 | eV |
| Coulomb (Steric+OrbInt) Energy | -16.0588 | eV |
| XC Energy | -42.3987 | eV |
| Solvation | -2.8413 | eV |
| Total Bonding Energy | -49.0300 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006167 |
| Orthogonalized Fragments: | 0.00004457410422 |
| SCF: | 0.00005465838739 |
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 |
|---|---|---|---|
| 2.23738637 | -2.14403638 | -13.62726791 | 13.97516441 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 16.86176391 | 10.28999763 | 5.48062298 | 17.18562485 | -8.58601014 | -34.04738876 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.557164 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.437 | 26.416 | 13.670 | 82.523 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 15.105 | 16.883 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 14.088 | 20.050 | |
| G (kJ.mol-1 // kcal.mol-1) | -4760.5 // -1137.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.219362 | 1.177579 | 2.761114 |
| O | 1.343519 | -0.181838 | 2.614462 |
| O | -0.663691 | 1.339484 | 1.234130 |
| O | 1.148982 | 2.816419 | 3.203260 |
| O | -0.927061 | 0.863619 | 4.072073 |
| H | 1.893856 | 3.059567 | 2.617864 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 6 |
| 3,-1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.219362 | 1.177579 | 2.761114 | 0.4361417E+07 |
| 2 | 1.343519 | -0.181838 | 2.614462 | 0.3191958E+03 |
| 3 | -0.663691 | 1.339484 | 1.234130 | 0.3191909E+03 |
| 4 | 1.148982 | 2.816419 | 3.203260 | 0.3186518E+03 |
| 5 | -0.927061 | 0.863619 | 4.072073 | 0.3192010E+03 |
| 6 | 1.893856 | 3.059567 | 2.617864 | 0.4634891E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7 | 0.824786 | 0.441658 | 2.681350 | 0.2237495E+00 | 0.8198411E+00 | 0.2666322E+01 | 0.6931389E+01 | 0.1089565E-01 | 0.3734167E+00 | -0.5418732E+00 | -0.1684565E+00 |
| 8 | 1.724498 | 3.001749 | 2.748600 | 0.3338890E+00 | -0.1714079E+01 | 0.6305838E+01 | -0.6460298E+01 | 0.2150755E-02 | 0.1757144E+00 | -0.7799486E+00 | -0.6042342E+00 |
| 9 | 0.729268 | 2.041318 | 2.972620 | 0.1448333E+00 | 0.5697751E+00 | 0.1120870E+01 | 0.4830854E+01 | 0.9651512E-01 | 0.2096500E+00 | -0.2768563E+00 | -0.6720625E-01 |
| 10 | -0.258387 | 1.262993 | 1.936427 | 0.2231017E+00 | 0.8167307E+00 | 0.2645121E+01 | 0.6924244E+01 | 0.1038324E-01 | 0.3717569E+00 | -0.5393311E+00 | -0.1675742E+00 |
| 11 | -0.400889 | 1.005278 | 3.467692 | 0.2239831E+00 | 0.8177449E+00 | 0.2654235E+01 | 0.6961251E+01 | 0.1642947E-01 | 0.3734795E+00 | -0.5425227E+00 | -0.1690432E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 7 | 1 | 2 | 1.770099 | 1.770154 | 22 |
| 2 | 10 | 1 | 3 | 1.771349 | 1.771395 | 22 |
| 3 | 9 | 1 | 4 | 1.935325 | 1.936508 | 23 |
| 4 | 11 | 1 | 5 | 1.769596 | 1.769695 | 22 |
| 5 | 8 | 4 | 6 | 0.978083 | 0.978247 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 167.67 |
| System | 39.49 |
| Elapsed | 216.32 |
Report data
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