GENERAL INFO
| Title: | /PMoW P00Mo00W03O09-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115193 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O9W3 |
| 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 | 0.36 |
| System | 0.01 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -95.4153 | eV |
| Kinetic Energy | 78.1562 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.7181 | eV |
| XC Energy | -70.0302 | eV |
| Solvation | -10.6097 | eV |
| Total Bonding Energy | -97.1808 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000015294 |
| Orthogonalized Fragments: | 0.00013770906779 |
| SCF: | 0.00013796195416 |
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 |
|---|---|---|---|
| -18.37517820 | -2.54934257 | -0.79139206 | 18.56805382 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 28.48381232 | -15.88557667 | -6.12639423 | 1.15275714 | 2.57161880 | -29.63656946 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.258693 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.509 | 34.614 | 57.418 | 137.541 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 38.177 | 39.954 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 46.453 | 52.415 | |
| G (kJ.mol-1 // kcal.mol-1) | -9378.4 // -2241.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.453805 | -0.637619 | -1.014735 |
| O | -0.956702 | 1.808499 | -0.266611 |
| O | 0.489687 | -0.790396 | -1.037808 |
| O | -1.077647 | -3.370894 | -0.337542 |
| O | 1.695930 | 1.895518 | -1.706418 |
| O | 1.757897 | 1.153314 | 0.922748 |
| O | -3.428530 | 2.019263 | -1.693591 |
| O | -3.634335 | 1.345912 | 1.084642 |
| O | -1.037036 | -2.351482 | -2.915838 |
| W | -2.673637 | 1.154507 | -0.452938 |
| W | -1.014500 | -1.818894 | -1.308424 |
| W | 0.818795 | 1.052826 | -0.503124 |
| H | -0.978326 | -3.351692 | 0.645978 |
| H | -4.476291 | 1.855140 | 1.162863 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,-1 | 14 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.453805 | -0.637619 | -1.014735 | 0.3188764E+03 |
| 2 | -0.956702 | 1.808499 | -0.266611 | 0.3188868E+03 |
| 3 | 0.489687 | -0.790396 | -1.037808 | 0.3188919E+03 |
| 4 | -1.077647 | -3.370894 | -0.337542 | 0.3188108E+03 |
| 5 | 1.695930 | 1.895518 | -1.706418 | 0.3195106E+03 |
| 6 | 1.757897 | 1.153314 | 0.922748 | 0.3195151E+03 |
| 7 | -3.428530 | 2.019263 | -1.693591 | 0.3196248E+03 |
| 8 | -3.634335 | 1.345912 | 1.084642 | 0.3187752E+03 |
| 9 | -1.037036 | -2.351482 | -2.915838 | 0.3196158E+03 |
| 10 | -2.673637 | 1.154507 | -0.452938 | 0.4361414E+07 |
| 11 | -1.014500 | -1.818894 | -1.308424 | 0.4361415E+07 |
| 12 | 0.818795 | 1.052826 | -0.503124 | 0.4361412E+07 |
| 13 | -0.978326 | -3.351692 | 0.645978 | 0.4307357E+00 |
| 14 | -4.476291 | 1.855140 | 1.162863 | 0.4314943E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -0.130007 | 1.442411 | -0.380173 | 0.1347890E+00 | 0.5839168E+00 | 0.1045903E+01 | 0.4181699E+01 | 0.2362228E-01 | 0.1990597E+00 | -0.2521401E+00 | -0.5308046E-01 |
| 17 | -2.543525 | 0.199376 | -0.750527 | 0.1560750E+00 | 0.6539516E+00 | 0.1399034E+01 | 0.4767492E+01 | 0.2127344E-01 | 0.2388965E+00 | -0.3143051E+00 | -0.7540858E-01 |
| 18 | -1.748991 | 1.493289 | -0.357864 | 0.1759837E+00 | 0.7234670E+00 | 0.1767935E+01 | 0.5263990E+01 | 0.1903610E-01 | 0.2792580E+00 | -0.3776492E+00 | -0.9839120E-01 |
| 19 | -1.774491 | -1.178989 | -1.147200 | 0.1584703E+00 | 0.6653167E+00 | 0.1454967E+01 | 0.4806525E+01 | 0.3237974E-01 | 0.2441303E+00 | -0.3219315E+00 | -0.7780117E-01 |
| 20 | 1.332067 | 1.109252 | 0.271355 | 0.2630191E+00 | 0.9124137E+00 | 0.3643656E+01 | 0.8154554E+01 | 0.1334747E-01 | 0.4620826E+00 | -0.6960617E+00 | -0.2339791E+00 |
| 21 | 1.298375 | 1.512076 | -1.155805 | 0.2625937E+00 | 0.9128965E+00 | 0.3631480E+01 | 0.8128283E+01 | 0.1488158E-01 | 0.4613278E+00 | -0.6944315E+00 | -0.2331037E+00 |
| 22 | -1.043203 | -2.632421 | -0.762227 | 0.1891091E+00 | 0.7131671E+00 | 0.1941750E+01 | 0.6020176E+01 | 0.1307889E+00 | 0.2977525E+00 | -0.4172132E+00 | -0.1194607E+00 |
| 23 | -1.026530 | -2.108941 | -2.184177 | 0.2749566E+00 | 0.9465260E+00 | 0.3969021E+01 | 0.8464231E+01 | 0.4234907E-02 | 0.4915716E+00 | -0.7465117E+00 | -0.2549401E+00 |
| 24 | 0.631859 | 0.075143 | -0.784445 | 0.1336144E+00 | 0.5793459E+00 | 0.1029190E+01 | 0.4153659E+01 | 0.2384113E-01 | 0.1968246E+00 | -0.2488126E+00 | -0.5198807E-01 |
| 25 | -0.215605 | -1.257357 | -1.160701 | 0.1778754E+00 | 0.7369667E+00 | 0.1833497E+01 | 0.5260478E+01 | 0.2309122E-01 | 0.2843610E+00 | -0.3844803E+00 | -0.1001193E+00 |
| 26 | -3.084728 | 1.625911 | -1.129205 | 0.2771379E+00 | 0.9645087E+00 | 0.4103536E+01 | 0.8416541E+01 | 0.2005286E-02 | 0.4989943E+00 | -0.7568613E+00 | -0.2578671E+00 |
| 27 | -3.211360 | 1.276249 | 0.354180 | 0.1919393E+00 | 0.7359534E+00 | 0.2044371E+01 | 0.5980020E+01 | 0.1095856E+00 | 0.3060345E+00 | -0.4280808E+00 | -0.1220462E+00 |
| 28 | -4.295273 | 1.746490 | 1.142742 | 0.3198235E+00 | -0.1827131E+01 | 0.6345337E+01 | -0.5641059E+01 | 0.3969870E-02 | 0.1249346E+00 | -0.7066520E+00 | -0.5817174E+00 |
| 29 | -0.999322 | -3.351042 | 0.433550 | 0.3183222E+00 | -0.1789861E+01 | 0.6169434E+01 | -0.5713541E+01 | 0.5782174E-02 | 0.1277917E+00 | -0.7030486E+00 | -0.5752569E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | -0.931790 | 0.148963 | -0.760558 | 0.9306866E-02 | 0.3261342E-01 | 0.8036994E-03 | 0.8700734E+00 | -0.1346635E+01 | 0.6617907E-02 | -0.5082458E-02 | 0.1535449E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 17 | 1 | 3 | 1.890941 | 1.891184 | 23 |
| 2 | 19 | 1 | 4 | 1.885010 | 1.885257 | 23 |
| 3 | 18 | 2 | 3 | 1.846697 | 1.846947 | 22 |
| 4 | 15 | 2 | 6 | 1.944060 | 1.944322 | 23 |
| 5 | 26 | 3 | 10 | 1.690232 | 1.690237 | 21 |
| 6 | 27 | 3 | 11 | 1.823110 | 1.824819 | 23 |
| 7 | 25 | 4 | 5 | 1.842178 | 1.842415 | 22 |
| 8 | 22 | 4 | 7 | 1.831749 | 1.833241 | 22 |
| 9 | 23 | 4 | 12 | 1.693499 | 1.693509 | 21 |
| 10 | 24 | 5 | 6 | 1.947221 | 1.947467 | 23 |
| 11 | 21 | 6 | 8 | 1.710968 | 1.711075 | 21 |
| 12 | 20 | 6 | 9 | 1.710299 | 1.710426 | 21 |
| 13 | 29 | 7 | 13 | 0.988708 | 0.989105 | 16 |
| 14 | 28 | 11 | 14 | 0.987077 | 0.987406 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1206.00 |
| System | 119.58 |
| Elapsed | 1390.67 |
Report data
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