GENERAL INFO
| Title: | /PMoW P00Mo00W03O09-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115110 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO9W3 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.05 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -91.8663 | eV |
| Kinetic Energy | 83.9101 | eV |
| Coulomb (Steric+OrbInt) Energy | -12.2296 | eV |
| XC Energy | -74.6562 | eV |
| Solvation | -4.5517 | eV |
| Total Bonding Energy | -99.3937 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000015272 |
| Orthogonalized Fragments: | 0.00013540811578 |
| SCF: | 0.00013462931540 |
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 |
|---|---|---|---|
| -4.78750444 | -8.19690146 | -1.43618717 | 9.60062633 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.65931679 | 9.29306418 | 1.48885197 | 12.53699317 | -1.60262763 | -5.87767638 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.011597 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.505 | 34.597 | 52.346 | 132.449 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 32.335 | 34.112 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 44.955 | 50.916 | |
| G (kJ.mol-1 // kcal.mol-1) | -9610.1 // -2296.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.451076 | -0.698218 | -1.039529 |
| O | -0.902841 | 1.828994 | -0.243600 |
| O | 0.493728 | -0.780837 | -1.055001 |
| O | -1.069388 | -3.363420 | -0.307359 |
| O | 1.688039 | 1.934972 | -1.699862 |
| O | 1.745869 | 1.147295 | 0.938734 |
| O | -3.517591 | 2.080063 | -1.637659 |
| O | -3.554140 | 1.277312 | 0.996859 |
| O | -1.038350 | -2.383357 | -2.922313 |
| W | -2.665051 | 1.153240 | -0.468191 |
| W | -1.010761 | -1.824038 | -1.317700 |
| W | 0.816651 | 1.060858 | -0.504004 |
| H | -1.061388 | -3.308362 | 0.678126 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 13 |
| 3,+1 | 1 |
| 3,-1 | 13 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.451076 | -0.698218 | -1.039529 | 0.3188786E+03 |
| 2 | -0.902841 | 1.828994 | -0.243600 | 0.3188455E+03 |
| 3 | 0.493728 | -0.780837 | -1.055001 | 0.3188781E+03 |
| 4 | -1.069388 | -3.363420 | -0.307359 | 0.3187854E+03 |
| 5 | 1.688039 | 1.934972 | -1.699862 | 0.3194580E+03 |
| 6 | 1.745869 | 1.147295 | 0.938734 | 0.3194608E+03 |
| 7 | -3.517591 | 2.080063 | -1.637659 | 0.3194579E+03 |
| 8 | -3.554140 | 1.277312 | 0.996859 | 0.3194606E+03 |
| 9 | -1.038350 | -2.383357 | -2.922313 | 0.3195677E+03 |
| 10 | -2.665051 | 1.153240 | -0.468191 | 0.4361413E+07 |
| 11 | -1.010761 | -1.824038 | -1.317700 | 0.4361415E+07 |
| 12 | 0.816651 | 1.060858 | -0.504004 | 0.4361413E+07 |
| 13 | -1.061388 | -3.308362 | 0.678126 | 0.4351981E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | -0.952166 | 0.153143 | -0.763418 | 0.9162117E-02 | 0.3084881E-01 | 0.7231851E-03 | 0.8961235E+00 | -0.1348677E+01 | 0.6293315E-02 | -0.4874429E-02 | 0.1418886E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -1.720562 | 1.502438 | -0.352465 | 0.1519612E+00 | 0.6450833E+00 | 0.1322442E+01 | 0.4622587E+01 | 0.1839018E-01 | 0.2317619E+00 | -0.3022530E+00 | -0.7049112E-01 |
| 16 | -0.212522 | -1.254934 | -1.174076 | 0.1747538E+00 | 0.7233068E+00 | 0.1761340E+01 | 0.5203970E+01 | 0.2586814E-01 | 0.2773873E+00 | -0.3739478E+00 | -0.9656056E-01 |
| 17 | 1.323795 | 1.109681 | 0.278993 | 0.2573958E+00 | 0.9005996E+00 | 0.3492062E+01 | 0.7969243E+01 | 0.1346750E-01 | 0.4491457E+00 | -0.6731414E+00 | -0.2239957E+00 |
| 18 | 1.292419 | 1.536818 | -1.152089 | 0.2572214E+00 | 0.9007475E+00 | 0.3487102E+01 | 0.7958943E+01 | 0.1401013E-01 | 0.4488328E+00 | -0.6724788E+00 | -0.2236460E+00 |
| 19 | -2.538269 | 0.170972 | -0.768733 | 0.1331501E+00 | 0.5762378E+00 | 0.1019487E+01 | 0.4151901E+01 | 0.2519244E-01 | 0.1957264E+00 | -0.2473933E+00 | -0.5166694E-01 |
| 20 | -0.105690 | 1.459553 | -0.369036 | 0.1517549E+00 | 0.6442039E+00 | 0.1318367E+01 | 0.4618429E+01 | 0.1842996E-01 | 0.2313344E+00 | -0.3016179E+00 | -0.7028344E-01 |
| 21 | -1.773975 | -1.211087 | -1.165660 | 0.1749378E+00 | 0.7231368E+00 | 0.1763441E+01 | 0.5214333E+01 | 0.2626701E-01 | 0.2776343E+00 | -0.3744844E+00 | -0.9685012E-01 |
| 22 | 0.632317 | 0.084511 | -0.793740 | 0.1331948E+00 | 0.5762932E+00 | 0.1019859E+01 | 0.4153825E+01 | 0.2486531E-01 | 0.1957914E+00 | -0.2475095E+00 | -0.5171812E-01 |
| 23 | -1.041044 | -2.629146 | -0.751247 | 0.1840665E+00 | 0.6975369E+00 | 0.1836413E+01 | 0.5883974E+01 | 0.1271852E+00 | 0.2872682E+00 | -0.4001521E+00 | -0.1128840E+00 |
| 24 | -1.025749 | -2.128185 | -2.191410 | 0.2704356E+00 | 0.9351999E+00 | 0.3839772E+01 | 0.8333265E+01 | 0.5307590E-02 | 0.4805862E+00 | -0.7273724E+00 | -0.2467862E+00 |
| 25 | -1.062920 | -3.315639 | 0.463811 | 0.3207343E+00 | -0.1784867E+01 | 0.6204487E+01 | -0.5802070E+01 | 0.4826262E-02 | 0.1340190E+00 | -0.7142547E+00 | -0.5802357E+00 |
| 26 | -3.150311 | 1.222630 | 0.326991 | 0.2574280E+00 | 0.9007738E+00 | 0.3493549E+01 | 0.7969366E+01 | 0.1341108E-01 | 0.4492371E+00 | -0.6732808E+00 | -0.2240437E+00 |
| 27 | -3.130481 | 1.657952 | -1.101878 | 0.2572137E+00 | 0.9006543E+00 | 0.3486501E+01 | 0.7959368E+01 | 0.1402457E-01 | 0.4488023E+00 | -0.6724410E+00 | -0.2236387E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 19 | 1 | 3 | 1.949386 | 1.949662 | 23 |
| 2 | 21 | 1 | 4 | 1.849151 | 1.849396 | 22 |
| 3 | 15 | 2 | 3 | 1.900649 | 1.900871 | 23 |
| 4 | 20 | 2 | 6 | 1.901183 | 1.901404 | 23 |
| 5 | 27 | 3 | 10 | 1.718570 | 1.718659 | 21 |
| 6 | 26 | 3 | 11 | 1.718210 | 1.718310 | 21 |
| 7 | 16 | 4 | 5 | 1.849531 | 1.849771 | 22 |
| 8 | 23 | 4 | 7 | 1.842260 | 1.843716 | 22 |
| 9 | 24 | 4 | 12 | 1.699524 | 1.699538 | 21 |
| 10 | 22 | 5 | 6 | 1.949287 | 1.949555 | 23 |
| 11 | 18 | 6 | 8 | 1.718566 | 1.718652 | 21 |
| 12 | 17 | 6 | 9 | 1.718258 | 1.718357 | 21 |
| 13 | 25 | 7 | 13 | 0.987055 | 0.987416 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1056.56 |
| System | 109.37 |
| Elapsed | 1224.99 |
Report data
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