GENERAL INFO
| Title: | /PMoW P01Mo02W01O13-0H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115090 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo2O13PW |
| 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 | 0.59 |
| System | 0.03 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.43 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.05 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -109.6471 | eV |
| Kinetic Energy | 129.2211 | eV |
| Coulomb (Steric+OrbInt) Energy | -23.3641 | eV |
| XC Energy | -127.0797 | eV |
| Solvation | -15.4756 | eV |
| Total Bonding Energy | -146.3453 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024587 |
| Orthogonalized Fragments: | 0.00017521338649 |
| SCF: | 0.00010198817681 |
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 |
|---|---|---|---|
| 0.78961808 | 1.08457704 | -5.69002422 | 5.84603966 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 11.45938118 | -2.47651352 | -1.20587198 | 9.77964901 | -1.74099251 | -21.23903019 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.181688 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.150 | 34.562 | 74.896 | 154.608 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 38.390 | 40.168 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 62.790 | 68.751 | |
| G (kJ.mol-1 // kcal.mol-1) | -14142.5 // -3380.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.006449 | 0.143942 | -1.316396 |
| O | 1.140805 | 1.661320 | -1.293644 |
| O | 0.855694 | -1.809824 | -1.333844 |
| O | -1.734683 | -2.534633 | 0.195171 |
| O | 2.754974 | -0.204372 | -2.553812 |
| O | 3.057289 | -0.250635 | 0.200963 |
| O | -1.182818 | 2.478018 | -2.556260 |
| O | -1.330009 | 2.764826 | 0.196649 |
| O | -1.569528 | -2.274238 | -2.563602 |
| O | -0.008331 | -0.015283 | 0.112354 |
| O | 0.647196 | -1.347514 | 2.302867 |
| O | -1.492855 | 0.130877 | 2.301070 |
| O | 0.856870 | 1.244375 | 2.284071 |
| Mo | -0.804817 | 1.681155 | -1.044987 |
| Mo | 1.865974 | -0.141860 | -1.048251 |
| W | -1.052296 | -1.533404 | -1.054349 |
| P | 0.002883 | 0.007349 | 2.028900 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 17 |
| 3,-1 | 19 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.006449 | 0.143942 | -1.316396 | 0.3190194E+03 |
| 2 | 1.140805 | 1.661320 | -1.293644 | 0.3190750E+03 |
| 3 | 0.855694 | -1.809824 | -1.333844 | 0.3190170E+03 |
| 4 | -1.734683 | -2.534633 | 0.195171 | 0.3193216E+03 |
| 5 | 2.754974 | -0.204372 | -2.553812 | 0.3194094E+03 |
| 6 | 3.057289 | -0.250635 | 0.200963 | 0.3194633E+03 |
| 7 | -1.182818 | 2.478018 | -2.556260 | 0.3194093E+03 |
| 8 | -1.330009 | 2.764826 | 0.196649 | 0.3194636E+03 |
| 9 | -1.569528 | -2.274238 | -2.563602 | 0.3192703E+03 |
| 10 | -0.008331 | -0.015283 | 0.112354 | 0.3189572E+03 |
| 11 | 0.647196 | -1.347514 | 2.302867 | 0.3189279E+03 |
| 12 | -1.492855 | 0.130877 | 2.301070 | 0.3189278E+03 |
| 13 | 0.856870 | 1.244375 | 2.284071 | 0.3189245E+03 |
| 14 | -0.804817 | 1.681155 | -1.044987 | 0.1240646E+06 |
| 15 | 1.865974 | -0.141860 | -1.048251 | 0.1240646E+06 |
| 16 | -1.052296 | -1.533404 | -1.054349 | 0.4361415E+07 |
| 17 | 0.002883 | 0.007349 | 2.028900 | 0.2439887E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | -1.329718 | -1.930618 | -1.871276 | 0.2299898E+00 | 0.8850199E+00 | 0.2936884E+01 | 0.6722141E+01 | 0.3155047E-01 | 0.3953879E+00 | -0.5695207E+00 | -0.1741329E+00 |
| 19 | -1.422926 | -2.077280 | -0.377735 | 0.2422000E+00 | 0.8622824E+00 | 0.3099925E+01 | 0.7520622E+01 | 0.2701057E-02 | 0.4139179E+00 | -0.6122652E+00 | -0.1983473E+00 |
| 21 | -1.546871 | -0.635744 | -1.184489 | 0.1433033E+00 | 0.5274885E+00 | 0.1020845E+01 | 0.5126575E+01 | 0.7019792E-01 | 0.2005902E+00 | -0.2693082E+00 | -0.6871802E-01 |
| 22 | 0.894185 | -0.076280 | -0.446953 | 0.7470266E-01 | 0.2767417E+00 | 0.2329831E+00 | 0.3299377E+01 | 0.2857824E-01 | 0.8416843E-01 | -0.9915142E-01 | -0.1498299E-01 |
| 23 | 0.351388 | 0.512166 | 2.127174 | 0.2157026E+00 | 0.8959497E+00 | 0.2899606E+01 | 0.5966990E+01 | 0.6914329E-01 | 0.3720801E+00 | -0.5201727E+00 | -0.1480926E+00 |
| 25 | 1.469654 | 0.801763 | -1.168162 | 0.1316172E+00 | 0.4752658E+00 | 0.8248087E+00 | 0.4937772E+01 | 0.7163670E-01 | 0.1769924E+00 | -0.2351684E+00 | -0.5817595E-01 |
| 26 | -0.509405 | -0.743691 | -0.442089 | 0.8305740E-01 | 0.3145472E+00 | 0.3026289E+00 | 0.3463840E+01 | 0.2735151E-01 | 0.9782209E-01 | -0.1170074E+00 | -0.1918529E-01 |
| 27 | -0.607495 | 0.057642 | 2.134362 | 0.2154145E+00 | 0.8919846E+00 | 0.2883413E+01 | 0.5980178E+01 | 0.6804451E-01 | 0.3709235E+00 | -0.5188509E+00 | -0.1479274E+00 |
| 29 | 0.219313 | 1.654851 | -1.166688 | 0.1307797E+00 | 0.4722841E+00 | 0.8131985E+00 | 0.4916359E+01 | 0.7132765E-01 | 0.1754606E+00 | -0.2328502E+00 | -0.5738959E-01 |
| 30 | -0.002179 | -0.002202 | 1.218515 | 0.9420382E-01 | 0.1383501E-01 | 0.6473245E-01 | 0.9714365E+02 | 0.5077767E-02 | 0.5830515E-01 | -0.1131516E+00 | -0.5484640E-01 |
| 31 | -1.005081 | 2.103124 | -1.854671 | 0.2199272E+00 | 0.8375403E+00 | 0.2642302E+01 | 0.6592839E+01 | 0.3336152E-01 | 0.3696637E+00 | -0.5299424E+00 | -0.1602786E+00 |
| 32 | -1.086799 | 2.263104 | -0.380089 | 0.2326208E+00 | 0.8077566E+00 | 0.2795594E+01 | 0.7506088E+01 | 0.8088360E-02 | 0.3872550E+00 | -0.5725707E+00 | -0.1853158E+00 |
| 33 | 2.336952 | -0.175115 | -1.854793 | 0.2200448E+00 | 0.8381231E+00 | 0.2645559E+01 | 0.6594125E+01 | 0.3301906E-01 | 0.3699659E+00 | -0.5304010E+00 | -0.1604351E+00 |
| 34 | 2.505713 | -0.200168 | -0.379297 | 0.2326739E+00 | 0.8080208E+00 | 0.2797729E+01 | 0.7506487E+01 | 0.8598299E-02 | 0.3873951E+00 | -0.5727849E+00 | -0.1853899E+00 |
| 35 | -0.037001 | -1.666414 | -1.193468 | 0.1430468E+00 | 0.5270505E+00 | 0.1017666E+01 | 0.5115535E+01 | 0.7030336E-01 | 0.2001811E+00 | -0.2685996E+00 | -0.6841851E-01 |
| 36 | 0.265727 | -0.545598 | 2.135150 | 0.2155098E+00 | 0.8932322E+00 | 0.2889622E+01 | 0.5976230E+01 | 0.6786448E-01 | 0.3712954E+00 | -0.5192828E+00 | -0.1479874E+00 |
| 37 | -1.424168 | 0.861972 | -1.177989 | 0.1279082E+00 | 0.4637057E+00 | 0.7752620E+00 | 0.4825417E+01 | 0.7191476E-01 | 0.1705165E+00 | -0.2251066E+00 | -0.5459009E-01 |
| 38 | -0.391786 | 0.801230 | -0.445363 | 0.7571364E-01 | 0.2801041E+00 | 0.2399069E+00 | 0.3333629E+01 | 0.3026088E-01 | 0.8559082E-01 | -0.1011556E+00 | -0.1556479E-01 |
| 39 | 1.320278 | -1.011202 | -1.188423 | 0.1275920E+00 | 0.4624330E+00 | 0.7706944E+00 | 0.4818777E+01 | 0.7170041E-01 | 0.1699206E+00 | -0.2242329E+00 | -0.5431232E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.927115 | 0.179222 | -0.684971 | 0.3869748E-01 | 0.1526198E+00 | 0.3028725E-01 | 0.1998972E+01 | -0.3314055E+01 | 0.3814842E-01 | -0.3814188E-01 | 0.6538693E-05 |
| 24 | 0.536242 | 0.766631 | -0.668338 | 0.3743592E-01 | 0.1483675E+00 | 0.3063935E-01 | 0.1945756E+01 | -0.5465743E+01 | 0.3675655E-01 | -0.3642121E-01 | 0.3353324E-03 |
| 28 | 0.509701 | -0.793231 | -0.690693 | 0.3853415E-01 | 0.1521928E+00 | 0.3007368E-01 | 0.1990499E+01 | -0.3278651E+01 | 0.3798795E-01 | -0.3792770E-01 | 0.6024724E-04 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 37 | 1 | 3 | 1.969926 | 1.970527 | 23 |
| 2 | 21 | 1 | 4 | 1.947451 | 1.947914 | 23 |
| 3 | 29 | 2 | 3 | 1.961547 | 1.962097 | 23 |
| 4 | 25 | 2 | 6 | 1.958966 | 1.959503 | 23 |
| 5 | 31 | 3 | 10 | 1.749806 | 1.749862 | 21 |
| 6 | 32 | 3 | 11 | 1.729691 | 1.729763 | 21 |
| 7 | 38 | 3 | 13 | 2.202664 | 2.203628 | 25 |
| 8 | 35 | 4 | 5 | 1.948064 | 1.948536 | 23 |
| 9 | 19 | 4 | 7 | 1.740520 | 1.740584 | 21 |
| 10 | 18 | 4 | 12 | 1.759036 | 1.759069 | 21 |
| 11 | 26 | 4 | 13 | 2.180769 | 2.181598 | 25 |
| 12 | 39 | 5 | 6 | 1.970871 | 1.971474 | 23 |
| 13 | 33 | 6 | 8 | 1.749554 | 1.749606 | 21 |
| 14 | 34 | 6 | 9 | 1.729623 | 1.729695 | 21 |
| 15 | 22 | 6 | 13 | 2.208177 | 2.209147 | 25 |
| 16 | 30 | 13 | 14 | 1.916713 | 1.916723 | 22 |
| 17 | 36 | 14 | 15 | 1.525074 | 1.525166 | 19 |
| 18 | 27 | 14 | 16 | 1.525309 | 1.525402 | 19 |
| 19 | 23 | 14 | 17 | 1.524676 | 1.524773 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 2109.31 |
| System | 169.52 |
| Elapsed | 2377.45 |
Report data
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