GENERAL INFO
| Title: | /PMoW P00Mo00W02O07-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115114 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O7W2 |
| 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: | -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 | 0.01 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.02 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -58.0812 | eV |
| Kinetic Energy | 77.3067 | eV |
| Coulomb (Steric+OrbInt) Energy | -22.9037 | eV |
| XC Energy | -72.6930 | eV |
| Solvation | -7.5424 | eV |
| Total Bonding Energy | -83.9136 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000011235 |
| Orthogonalized Fragments: | 0.00007541947298 |
| SCF: | 0.00009104743077 |
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 |
|---|---|---|---|
| -3.21553454 | -40.55034488 | 5.98296791 | 41.11527742 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 44.64859754 | -41.46973092 | 5.21502227 | -124.09974817 | 30.69240239 | 79.45115063 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.550257 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.393 | 32.220 | 26.883 | 103.496 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 16.844 | 18.621 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 25.052 | 31.014 | |
| G (kJ.mol-1 // kcal.mol-1) | -8145.1 // -1946.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -1.117433 | 3.057124 | -0.561471 |
| W | 1.946829 | 5.134814 | -0.812309 |
| O | -2.220299 | 4.366440 | -0.115907 |
| O | -1.732170 | 2.271423 | -2.024148 |
| O | 0.658147 | 3.713326 | -0.882821 |
| O | 2.354609 | 5.656170 | -2.455210 |
| O | 3.420881 | 4.560213 | -0.017536 |
| O | 1.325369 | 6.526957 | 0.084839 |
| O | -1.090134 | 1.868132 | 0.751064 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 9 |
| 3,-1 | 8 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.117433 | 3.057124 | -0.561471 | 0.4361417E+07 |
| 2 | 1.946829 | 5.134814 | -0.812309 | 0.4361417E+07 |
| 3 | -2.220299 | 4.366440 | -0.115907 | 0.3192016E+03 |
| 4 | -1.732170 | 2.271423 | -2.024148 | 0.3191945E+03 |
| 5 | 0.658147 | 3.713326 | -0.882821 | 0.3187174E+03 |
| 6 | 2.354609 | 5.656170 | -2.455210 | 0.3191942E+03 |
| 7 | 3.420881 | 4.560213 | -0.017536 | 0.3191945E+03 |
| 8 | 1.325369 | 6.526957 | 0.084839 | 0.3192019E+03 |
| 9 | -1.090134 | 1.868132 | 0.751064 | 0.3191942E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 10 | -1.105228 | 2.414390 | 0.147342 | 0.2232651E+00 | 0.8146109E+00 | 0.2638600E+01 | 0.6950741E+01 | 0.1103092E-01 | 0.3716914E+00 | -0.5397301E+00 | -0.1680387E+00 |
| 11 | -1.451788 | 2.631999 | -1.350466 | 0.2236446E+00 | 0.8158281E+00 | 0.2648297E+01 | 0.6960042E+01 | 0.1126070E-01 | 0.3725629E+00 | -0.5411688E+00 | -0.1686059E+00 |
| 12 | 2.168834 | 5.418181 | -1.698926 | 0.2232605E+00 | 0.8145554E+00 | 0.2638258E+01 | 0.6950976E+01 | 0.1106876E-01 | 0.3716740E+00 | -0.5397092E+00 | -0.1680352E+00 |
| 13 | 1.613267 | 5.888353 | -0.327925 | 0.2244599E+00 | 0.8211566E+00 | 0.2680480E+01 | 0.6956942E+01 | 0.1075089E-01 | 0.3748902E+00 | -0.5444913E+00 | -0.1696011E+00 |
| 14 | -0.176257 | 3.416178 | -0.728341 | 0.1438917E+00 | 0.6231047E+00 | 0.1201279E+01 | 0.4369633E+01 | 0.6699193E-02 | 0.2172982E+00 | -0.2788203E+00 | -0.6152205E-01 |
| 15 | 2.744365 | 4.826712 | -0.383312 | 0.2236412E+00 | 0.8158709E+00 | 0.2648389E+01 | 0.6959502E+01 | 0.1126329E-01 | 0.3725641E+00 | -0.5411605E+00 | -0.1685964E+00 |
| 16 | -1.715357 | 3.762908 | -0.320497 | 0.2244625E+00 | 0.8212007E+00 | 0.2680583E+01 | 0.6956702E+01 | 0.1080004E-01 | 0.3749021E+00 | -0.5445041E+00 | -0.1696020E+00 |
| 17 | 1.253816 | 4.385696 | -0.845148 | 0.1439187E+00 | 0.6231471E+00 | 0.1201710E+01 | 0.4370704E+01 | 0.6639843E-02 | 0.2173408E+00 | -0.2788949E+00 | -0.6155405E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 16 | 1 | 2 | 1.768940 | 1.769000 | 23 |
| 2 | 11 | 1 | 3 | 1.770494 | 1.770557 | 22 |
| 3 | 14 | 1 | 4 | 1.920040 | 1.920216 | 23 |
| 4 | 10 | 1 | 8 | 1.771213 | 1.771273 | 23 |
| 5 | 17 | 4 | 9 | 1.919974 | 1.920150 | 23 |
| 6 | 12 | 5 | 9 | 1.771220 | 1.771277 | 22 |
| 7 | 15 | 6 | 9 | 1.770497 | 1.770556 | 23 |
| 8 | 13 | 7 | 9 | 1.768941 | 1.768998 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 345.73 |
| System | 48.08 |
| Elapsed | 415.58 |
Report data
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