GENERAL INFO
| Title: | /PMoW P00Mo01W01O08-1H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115168 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO8W |
| 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: | -3 |
| 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 | 0.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.02 |
| Elapsed | 1.41 |
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 | -56.2875 | eV |
| Kinetic Energy | 87.6074 | eV |
| Coulomb (Steric+OrbInt) Energy | -26.6274 | eV |
| XC Energy | -83.9254 | eV |
| Solvation | -17.0712 | eV |
| Total Bonding Energy | -96.3041 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000014616 |
| Orthogonalized Fragments: | 0.00008789908417 |
| SCF: | 0.00007619611747 |
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 |
|---|---|---|---|
| 5.84193451 | 1.27839904 | 0.72791950 | 6.02431488 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -35.00566242 | 12.63906952 | -4.58693549 | 16.10077946 | 1.44819523 | 18.90488296 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.878288 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.930 | 32.105 | 46.036 | 122.071 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 26.875 | 28.653 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 36.827 | 42.788 | |
| G (kJ.mol-1 // kcal.mol-1) | -9321.8 // -2228 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -0.271171 | 0.678275 | -0.565375 |
| O | -2.367631 | 0.178301 | 1.514194 |
| O | -3.029232 | 1.610018 | -0.934988 |
| O | 2.158864 | -0.107797 | -1.615184 |
| O | 3.325275 | -1.113803 | 0.796589 |
| O | -2.510881 | -1.254132 | -1.027073 |
| O | 0.670088 | -1.646796 | 0.599626 |
| O | 1.818652 | 1.214151 | 1.119824 |
| Mo | 1.634527 | -0.234998 | 0.087880 |
| W | -2.038772 | 0.285971 | -0.242454 |
| H | 4.030880 | -0.439991 | 0.850761 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 11 |
| 3,-1 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.271171 | 0.678275 | -0.565375 | 0.3189540E+03 |
| 2 | -2.367631 | 0.178301 | 1.514194 | 0.3191163E+03 |
| 3 | -3.029232 | 1.610018 | -0.934988 | 0.3191087E+03 |
| 4 | 2.158864 | -0.107797 | -1.615184 | 0.3192479E+03 |
| 5 | 3.325275 | -1.113803 | 0.796589 | 0.3187577E+03 |
| 6 | -2.510881 | -1.254132 | -1.027073 | 0.3191123E+03 |
| 7 | 0.670088 | -1.646796 | 0.599626 | 0.3192772E+03 |
| 8 | 1.818652 | 1.214151 | 1.119824 | 0.3192501E+03 |
| 9 | 1.634527 | -0.234998 | 0.087880 | 0.1240646E+06 |
| 10 | -2.038772 | 0.285971 | -0.242454 | 0.4361418E+07 |
| 11 | 4.030880 | -0.439991 | 0.850761 | 0.4794700E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 12 | -1.087483 | 0.485355 | -0.407721 | 0.1843904E+00 | 0.7167508E+00 | 0.1838312E+01 | 0.5743046E+01 | 0.3799755E-01 | 0.2909723E+00 | -0.4027570E+00 | -0.1117846E+00 |
| 13 | 3.864350 | -0.595276 | 0.836728 | 0.3394183E+00 | -0.1639178E+01 | 0.6176079E+01 | -0.6942978E+01 | 0.6142478E-02 | 0.2010027E+00 | -0.8117997E+00 | -0.6107971E+00 |
| 14 | 0.637255 | 0.227316 | -0.242351 | 0.6800518E-01 | 0.2726845E+00 | 0.2084728E+00 | 0.2863228E+01 | 0.6590376E-02 | 0.7797901E-01 | -0.8778688E-01 | -0.9807876E-02 |
| 15 | 1.730472 | 0.537754 | 0.638633 | 0.2004863E+00 | 0.7371389E+00 | 0.2095770E+01 | 0.6420049E+01 | 0.2991686E-01 | 0.3200427E+00 | -0.4558006E+00 | -0.1357579E+00 |
| 16 | 2.528004 | -0.671791 | 0.455327 | 0.1102158E+00 | 0.4077750E+00 | 0.5752464E+00 | 0.4281533E+01 | 0.9400770E-01 | 0.1407084E+00 | -0.1794731E+00 | -0.3876466E-01 |
| 17 | -2.293692 | -0.543979 | -0.665010 | 0.2114413E+00 | 0.7811844E+00 | 0.2366903E+01 | 0.6619765E+01 | 0.4159651E-02 | 0.3456664E+00 | -0.4960368E+00 | -0.1503703E+00 |
| 18 | -2.573529 | 0.998700 | -0.615136 | 0.2109170E+00 | 0.7742186E+00 | 0.2338162E+01 | 0.6651745E+01 | 0.5664152E-02 | 0.3436158E+00 | -0.4936769E+00 | -0.1500611E+00 |
| 19 | 1.119340 | -0.986961 | 0.361335 | 0.2022580E+00 | 0.7488190E+00 | 0.2143928E+01 | 0.6413267E+01 | 0.3904293E-01 | 0.3249022E+00 | -0.4625996E+00 | -0.1376974E+00 |
| 20 | -2.216562 | 0.227726 | 0.704167 | 0.2121052E+00 | 0.7845923E+00 | 0.2386897E+01 | 0.6625539E+01 | 0.4459567E-02 | 0.3473632E+00 | -0.4985783E+00 | -0.1512151E+00 |
| 21 | 1.912248 | -0.166875 | -0.820893 | 0.2014524E+00 | 0.7366343E+00 | 0.2109909E+01 | 0.6476124E+01 | 0.2690941E-01 | 0.3215447E+00 | -0.4589308E+00 | -0.1373861E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 14 | 1 | 4 | 2.211897 | 2.212209 | 25 |
| 2 | 12 | 1 | 6 | 1.839183 | 1.839517 | 23 |
| 3 | 20 | 2 | 6 | 1.790406 | 1.790420 | 23 |
| 4 | 18 | 3 | 6 | 1.792684 | 1.792710 | 22 |
| 5 | 21 | 4 | 5 | 1.786488 | 1.786332 | 21 |
| 6 | 16 | 4 | 7 | 2.033027 | 2.033759 | 25 |
| 7 | 19 | 4 | 9 | 1.784712 | 1.784763 | 21 |
| 8 | 15 | 4 | 10 | 1.788531 | 1.788567 | 23 |
| 9 | 17 | 6 | 8 | 1.791767 | 1.791780 | 22 |
| 10 | 13 | 7 | 11 | 0.977157 | 0.977248 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1049.55 |
| System | 126.74 |
| Elapsed | 1239.84 |
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