GENERAL INFO
| Title: | /PMoW P00Mo02W01O09-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115164 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo2O9W |
| 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 | 0.34 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.05 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| 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 | -80.4625 | eV |
| Kinetic Energy | 86.3182 | eV |
| Coulomb (Steric+OrbInt) Energy | -33.1902 | eV |
| XC Energy | -65.1499 | eV |
| Solvation | -4.1959 | eV |
| Total Bonding Energy | -96.6803 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019809 |
| Orthogonalized Fragments: | 0.00013479629971 |
| SCF: | 0.00007954960821 |
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 |
|---|---|---|---|
| -3.23000048 | -7.49723941 | -1.99754382 | 8.40426578 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.98322642 | 11.69398643 | 1.81043731 | 11.19079552 | -0.54351690 | -3.20756911 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.012145 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.659 | 33.874 | 52.750 | 131.283 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 32.192 | 33.969 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 45.131 | 51.093 | |
| G (kJ.mol-1 // kcal.mol-1) | -9347.4 // -2234.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.474589 | -0.702619 | -1.052759 |
| O | -0.910623 | 1.833293 | -0.235936 |
| O | 0.473104 | -0.792117 | -1.067234 |
| O | -1.068753 | -3.359228 | -0.297733 |
| O | 1.703083 | 1.937585 | -1.672642 |
| O | 1.742006 | 1.131897 | 0.935187 |
| O | -3.510176 | 2.085382 | -1.630898 |
| O | -3.545398 | 1.257361 | 0.999294 |
| O | -1.039903 | -2.410695 | -2.928871 |
| W | -2.657826 | 1.142491 | -0.470457 |
| Mo | -1.025224 | -1.830827 | -1.340750 |
| Mo | 0.821536 | 1.062907 | -0.500939 |
| H | -1.033535 | -3.230930 | 0.682239 |
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 | -2.474589 | -0.702619 | -1.052759 | 0.3189647E+03 |
| 2 | -0.910623 | 1.833293 | -0.235936 | 0.3189212E+03 |
| 3 | 0.473104 | -0.792117 | -1.067234 | 0.3190324E+03 |
| 4 | -1.068753 | -3.359228 | -0.297733 | 0.3189130E+03 |
| 5 | 1.703083 | 1.937585 | -1.672642 | 0.3196145E+03 |
| 6 | 1.742006 | 1.131897 | 0.935187 | 0.3196189E+03 |
| 7 | -3.510176 | 2.085382 | -1.630898 | 0.3194487E+03 |
| 8 | -3.545398 | 1.257361 | 0.999294 | 0.3194527E+03 |
| 9 | -1.039903 | -2.410695 | -2.928871 | 0.3197166E+03 |
| 10 | -2.657826 | 1.142491 | -0.470457 | 0.4361414E+07 |
| 11 | -1.025224 | -1.830827 | -1.340750 | 0.1240648E+06 |
| 12 | 0.821536 | 1.062907 | -0.500939 | 0.1240639E+06 |
| 13 | -1.033535 | -3.230930 | 0.682239 | 0.4381073E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | -0.950994 | 0.147561 | -0.769326 | 0.8730727E-02 | 0.2911604E-01 | 0.6461923E-03 | 0.8761227E+00 | -0.1359377E+01 | 0.5915557E-02 | -0.4552105E-02 | 0.1363452E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -1.720880 | 1.500849 | -0.349064 | 0.1555979E+00 | 0.6512228E+00 | 0.1374517E+01 | 0.4763100E+01 | 0.1931988E-01 | 0.2377804E+00 | -0.3127552E+00 | -0.7497473E-01 |
| 16 | -2.547611 | 0.162772 | -0.776904 | 0.1358717E+00 | 0.5807064E+00 | 0.1051819E+01 | 0.4261265E+01 | 0.2507433E-01 | 0.1998904E+00 | -0.2546042E+00 | -0.5471378E-01 |
| 17 | 0.625100 | 0.089075 | -0.795352 | 0.1191290E+00 | 0.5102464E+00 | 0.7821564E+00 | 0.3895195E+01 | 0.2505229E-01 | 0.1678540E+00 | -0.2081463E+00 | -0.4029236E-01 |
| 18 | 1.317985 | 1.101455 | 0.269367 | 0.2469342E+00 | 0.8391833E+00 | 0.3145589E+01 | 0.7981019E+01 | 0.4328068E-02 | 0.4189279E+00 | -0.6280601E+00 | -0.2091321E+00 |
| 19 | 1.297092 | 1.533323 | -1.128747 | 0.2469043E+00 | 0.8394056E+00 | 0.3144579E+01 | 0.7977297E+01 | 0.4321982E-02 | 0.4189087E+00 | -0.6279661E+00 | -0.2090573E+00 |
| 20 | -1.041025 | -3.253574 | 0.466998 | 0.3206618E+00 | -0.1752193E+01 | 0.6121638E+01 | -0.5908038E+01 | 0.4067221E-02 | 0.1393021E+00 | -0.7166524E+00 | -0.5773503E+00 |
| 21 | -1.046437 | -2.621273 | -0.764357 | 0.1701816E+00 | 0.6233440E+00 | 0.1493598E+01 | 0.5777498E+01 | 0.1312147E+00 | 0.2539477E+00 | -0.3520594E+00 | -0.9811169E-01 |
| 22 | -1.033029 | -2.141950 | -2.194546 | 0.2575818E+00 | 0.8691761E+00 | 0.3418794E+01 | 0.8267303E+01 | 0.1113694E-01 | 0.4442686E+00 | -0.6712432E+00 | -0.2269746E+00 |
| 23 | -0.098951 | 1.457171 | -0.365547 | 0.1380520E+00 | 0.5844529E+00 | 0.1056268E+01 | 0.4347784E+01 | 0.1759602E-01 | 0.2032869E+00 | -0.2604607E+00 | -0.5717372E-01 |
| 24 | -0.238847 | -1.268374 | -1.193008 | 0.1671227E+00 | 0.6799677E+00 | 0.1558435E+01 | 0.5138671E+01 | 0.2784465E-01 | 0.2589167E+00 | -0.3478415E+00 | -0.8892478E-01 |
| 25 | -1.783560 | -1.221630 | -1.184941 | 0.1599189E+00 | 0.6600332E+00 | 0.1433932E+01 | 0.4919041E+01 | 0.3034312E-01 | 0.2452860E+00 | -0.3255636E+00 | -0.8027766E-01 |
| 26 | -3.122949 | 1.655743 | -1.099139 | 0.2554048E+00 | 0.8968567E+00 | 0.3440382E+01 | 0.7899603E+01 | 0.1289678E-01 | 0.4446766E+00 | -0.6651391E+00 | -0.2204624E+00 |
| 27 | -3.142046 | 1.206804 | 0.327104 | 0.2555503E+00 | 0.8971870E+00 | 0.3446904E+01 | 0.7904192E+01 | 0.1249112E-01 | 0.4450119E+00 | -0.6657271E+00 | -0.2207152E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 16 | 1 | 3 | 1.943472 | 1.943735 | 23 |
| 2 | 25 | 1 | 4 | 1.859153 | 1.859480 | 23 |
| 3 | 15 | 2 | 3 | 1.893390 | 1.893584 | 23 |
| 4 | 23 | 2 | 6 | 1.914182 | 1.914469 | 23 |
| 5 | 26 | 3 | 10 | 1.721094 | 1.721182 | 21 |
| 6 | 27 | 3 | 11 | 1.720799 | 1.720900 | 21 |
| 7 | 24 | 4 | 5 | 1.843561 | 1.843855 | 22 |
| 8 | 21 | 4 | 7 | 1.850889 | 1.852161 | 23 |
| 9 | 22 | 4 | 12 | 1.690737 | 1.690759 | 20 |
| 10 | 17 | 5 | 6 | 1.970586 | 1.970888 | 23 |
| 11 | 19 | 6 | 8 | 1.707359 | 1.707464 | 21 |
| 12 | 18 | 6 | 9 | 1.707186 | 1.707308 | 21 |
| 13 | 20 | 7 | 13 | 0.988962 | 0.989342 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 995.17 |
| System | 116.67 |
| Elapsed | 1162.28 |
Report data
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