GENERAL INFO
| Title: | /W W03O10-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115447 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O10W3 |
| 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: | 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 | 0.03 |
| Elapsed | 0.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.23 |
| System | 0.03 |
| Elapsed | 1.33 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -94.8112 | eV |
| Kinetic Energy | 102.3727 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.8181 | eV |
| XC Energy | -91.4760 | eV |
| Solvation | -1.7861 | eV |
| Total Bonding Energy | -116.5188 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000016359 |
| Orthogonalized Fragments: | 0.00012437092579 |
| SCF: | 0.00014062071827 |
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 |
|---|---|---|---|
| -2.47669270 | 0.01573257 | 1.46982442 | 2.88004134 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.47687368 | -37.48502326 | -21.92848761 | 16.65612402 | -25.47345865 | 21.82074965 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.340808 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.577 | 35.558 | 54.450 | 135.585 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 39.647 | 41.425 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 47.049 | 53.011 | |
| G (kJ.mol-1 // kcal.mol-1) | -11235.7 // -2685.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 3.140353 | 1.913280 | 11.737672 |
| W | 4.607386 | 5.265094 | 11.416858 |
| W | 3.364320 | 8.453676 | 12.750362 |
| O | 4.798677 | 5.181821 | 9.700676 |
| O | 6.193402 | 5.434410 | 12.084078 |
| O | 1.554317 | 1.846699 | 12.423484 |
| O | 2.993502 | 1.636059 | 10.035496 |
| O | 3.577540 | 6.798957 | 11.824939 |
| O | 4.769677 | 8.783682 | 13.705425 |
| O | 2.017633 | 8.310698 | 13.825254 |
| O | 3.140033 | 9.929049 | 11.598889 |
| O | 3.867960 | 3.646745 | 12.060445 |
| O | 4.216135 | 0.522195 | 12.416972 |
| H | 4.005384 | 0.181135 | 13.312864 |
| H | 2.223176 | 10.215180 | 11.397626 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 15 |
| 3,-1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 3.140353 | 1.913280 | 11.737672 | 0.4361416E+07 |
| 2 | 4.607386 | 5.265094 | 11.416858 | 0.4361415E+07 |
| 3 | 3.364320 | 8.453676 | 12.750362 | 0.4361416E+07 |
| 4 | 4.798677 | 5.181821 | 9.700676 | 0.3193908E+03 |
| 5 | 6.193402 | 5.434410 | 12.084078 | 0.3193909E+03 |
| 6 | 1.554317 | 1.846699 | 12.423484 | 0.3193841E+03 |
| 7 | 2.993502 | 1.636059 | 10.035496 | 0.3193773E+03 |
| 8 | 3.577540 | 6.798957 | 11.824939 | 0.3187718E+03 |
| 9 | 4.769677 | 8.783682 | 13.705425 | 0.3193771E+03 |
| 10 | 2.017633 | 8.310698 | 13.825254 | 0.3193846E+03 |
| 11 | 3.140033 | 9.929049 | 11.598889 | 0.3187162E+03 |
| 12 | 3.867960 | 3.646745 | 12.060445 | 0.3187724E+03 |
| 13 | 4.216135 | 0.522195 | 12.416972 | 0.3187179E+03 |
| 14 | 4.005384 | 0.181135 | 13.312864 | 0.4519567E+00 |
| 15 | 2.223176 | 10.215180 | 11.397626 | 0.4520910E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.278648 | 1.876913 | 12.107461 | 0.2492637E+00 | 0.8929181E+00 | 0.3327080E+01 | 0.7619036E+01 | 0.1405465E-01 | 0.4322853E+00 | -0.6413411E+00 | -0.2090558E+00 |
| 17 | 3.695753 | 1.171352 | 12.123323 | 0.1649819E+00 | 0.6362882E+00 | 0.1472135E+01 | 0.5374688E+01 | 0.1059643E+00 | 0.2485418E+00 | -0.3380116E+00 | -0.8946976E-01 |
| 18 | 4.067973 | 6.087721 | 11.641086 | 0.1552402E+00 | 0.6606306E+00 | 0.1403596E+01 | 0.4677298E+01 | 0.1354543E-01 | 0.2388537E+00 | -0.3125497E+00 | -0.7369604E-01 |
| 19 | 4.049342 | 0.259488 | 13.114197 | 0.3293154E+00 | -0.1762727E+01 | 0.6340973E+01 | -0.6139241E+01 | 0.2644193E-02 | 0.1571208E+00 | -0.7549234E+00 | -0.5978026E+00 |
| 20 | 4.713858 | 5.220282 | 10.485540 | 0.2497945E+00 | 0.8895745E+00 | 0.3319635E+01 | 0.7674833E+01 | 0.1233050E-01 | 0.4327348E+00 | -0.6430759E+00 | -0.2103411E+00 |
| 21 | 3.488897 | 7.571305 | 12.262662 | 0.1486376E+00 | 0.6381940E+00 | 0.1290132E+01 | 0.4503408E+01 | 0.1400593E-01 | 0.2261177E+00 | -0.2926869E+00 | -0.6656918E-01 |
| 22 | 5.469357 | 5.356794 | 11.776592 | 0.2496979E+00 | 0.8894031E+00 | 0.3316818E+01 | 0.7671365E+01 | 0.1262777E-01 | 0.4325229E+00 | -0.6426949E+00 | -0.2101721E+00 |
| 23 | 4.125353 | 8.632855 | 13.270729 | 0.2482806E+00 | 0.8857892E+00 | 0.3275595E+01 | 0.7629932E+01 | 0.1533483E-01 | 0.4292362E+00 | -0.6370251E+00 | -0.2077889E+00 |
| 24 | 3.215505 | 9.237751 | 12.141642 | 0.1650558E+00 | 0.6368322E+00 | 0.1474281E+01 | 0.5374104E+01 | 0.1057481E+00 | 0.2487388E+00 | -0.3382695E+00 | -0.8953075E-01 |
| 25 | 2.635109 | 8.376298 | 13.335734 | 0.2494181E+00 | 0.8935238E+00 | 0.3332553E+01 | 0.7621732E+01 | 0.1387048E-01 | 0.4326789E+00 | -0.6419769E+00 | -0.2092980E+00 |
| 26 | 2.425417 | 10.148735 | 11.444454 | 0.3294654E+00 | -0.1764604E+01 | 0.6350695E+01 | -0.6137370E+01 | 0.2626737E-02 | 0.1571505E+00 | -0.7554518E+00 | -0.5983014E+00 |
| 27 | 3.058067 | 1.762464 | 10.814382 | 0.2483283E+00 | 0.8859485E+00 | 0.3276929E+01 | 0.7631004E+01 | 0.1525047E-01 | 0.4293529E+00 | -0.6372187E+00 | -0.2078658E+00 |
| 28 | 3.529067 | 2.837899 | 11.897609 | 0.1487844E+00 | 0.6388982E+00 | 0.1293086E+01 | 0.4505857E+01 | 0.1488197E-01 | 0.2264324E+00 | -0.2931402E+00 | -0.6670781E-01 |
| 29 | 4.212933 | 4.397471 | 11.748007 | 0.1552188E+00 | 0.6605990E+00 | 0.1403636E+01 | 0.4676446E+01 | 0.1259282E-01 | 0.2388188E+00 | -0.3124879E+00 | -0.7366907E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 16 | 1 | 6 | 1.729243 | 1.729314 | 21 |
| 2 | 27 | 1 | 7 | 1.730844 | 1.730918 | 21 |
| 3 | 28 | 1 | 12 | 1.907484 | 1.907687 | 23 |
| 4 | 17 | 1 | 13 | 1.885172 | 1.886417 | 23 |
| 5 | 20 | 2 | 4 | 1.728816 | 1.728884 | 21 |
| 6 | 22 | 2 | 5 | 1.728959 | 1.729029 | 21 |
| 7 | 18 | 2 | 8 | 1.892048 | 1.892272 | 23 |
| 8 | 29 | 2 | 12 | 1.892091 | 1.892319 | 23 |
| 9 | 21 | 3 | 8 | 1.907870 | 1.908078 | 23 |
| 10 | 23 | 3 | 9 | 1.730918 | 1.730991 | 21 |
| 11 | 25 | 3 | 10 | 1.728989 | 1.729057 | 21 |
| 12 | 24 | 3 | 11 | 1.884919 | 1.886173 | 23 |
| 13 | 26 | 11 | 15 | 0.981328 | 0.981559 | 17 |
| 14 | 19 | 13 | 14 | 0.981509 | 0.981740 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 2183.63 |
| System | 309.26 |
| Elapsed | 2601.64 |
Report data
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