GENERAL INFO
| Title: | /PMoW P00Mo01W02O09-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115147 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO9W2 |
| 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 | 0.76 |
| System | 0.02 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.04 |
| Elapsed | 1.43 |
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 | -86.3175 | eV |
| Kinetic Energy | 85.8376 | eV |
| Coulomb (Steric+OrbInt) Energy | -23.3089 | eV |
| XC Energy | -70.0499 | eV |
| Solvation | -4.3246 | eV |
| Total Bonding Energy | -98.1633 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000017541 |
| Orthogonalized Fragments: | 0.00013388477519 |
| SCF: | 0.00010937124358 |
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 |
|---|---|---|---|
| -3.26443097 | -7.25449730 | -1.25673881 | 8.05379619 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.69654922 | 11.47758682 | 0.96529802 | 11.98195660 | -2.84928505 | -5.28540737 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.011915 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.112 | 34.226 | 56.163 | 135.501 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 32.215 | 33.992 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 45.258 | 51.219 | |
| G (kJ.mol-1 // kcal.mol-1) | -9495.6 // -2269.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.469698 | -0.702993 | -1.047303 |
| O | -0.911581 | 1.829746 | -0.241249 |
| O | 0.478905 | -0.791585 | -1.056370 |
| O | -1.073936 | -3.361341 | -0.302517 |
| O | 1.699910 | 1.938847 | -1.684723 |
| O | 1.751327 | 1.152100 | 0.927757 |
| O | -3.512954 | 2.085891 | -1.636166 |
| O | -3.548736 | 1.268138 | 0.997301 |
| O | -1.033791 | -2.387850 | -2.924816 |
| W | -2.662013 | 1.147616 | -0.471862 |
| W | -1.020268 | -1.822887 | -1.319869 |
| Mo | 0.825995 | 1.070301 | -0.503620 |
| H | -1.049460 | -3.301484 | 0.681936 |
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 | -2.469698 | -0.702993 | -1.047303 | 0.3188807E+03 |
| 2 | -0.911581 | 1.829746 | -0.241249 | 0.3189169E+03 |
| 3 | 0.478905 | -0.791585 | -1.056370 | 0.3189430E+03 |
| 4 | -1.073936 | -3.361341 | -0.302517 | 0.3187795E+03 |
| 5 | 1.699910 | 1.938847 | -1.684723 | 0.3196156E+03 |
| 6 | 1.751327 | 1.152100 | 0.927757 | 0.3196193E+03 |
| 7 | -3.512954 | 2.085891 | -1.636166 | 0.3194493E+03 |
| 8 | -3.548736 | 1.268138 | 0.997301 | 0.3194522E+03 |
| 9 | -1.033791 | -2.387850 | -2.924816 | 0.3195553E+03 |
| 10 | -2.662013 | 1.147616 | -0.471862 | 0.4361414E+07 |
| 11 | -1.020268 | -1.822887 | -1.319869 | 0.4361415E+07 |
| 12 | 0.825995 | 1.070301 | -0.503620 | 0.1240639E+06 |
| 13 | -1.049460 | -3.301484 | 0.681936 | 0.4364107E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | -0.947474 | 0.157419 | -0.762598 | 0.8918966E-02 | 0.2980315E-01 | 0.6804786E-03 | 0.8869012E+00 | -0.1369290E+01 | 0.6068543E-02 | -0.4686299E-02 | 0.1382244E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -0.223662 | -1.259888 | -1.176114 | 0.1805743E+00 | 0.7373510E+00 | 0.1867641E+01 | 0.5391368E+01 | 0.2560353E-01 | 0.2885306E+00 | -0.3927234E+00 | -0.1041929E+00 |
| 16 | 1.325067 | 1.115838 | 0.264181 | 0.2474803E+00 | 0.8396814E+00 | 0.3157645E+01 | 0.8005708E+01 | 0.4420430E-02 | 0.4200404E+00 | -0.6301605E+00 | -0.2101201E+00 |
| 17 | -1.788201 | -1.213195 | -1.170835 | 0.1738643E+00 | 0.7176927E+00 | 0.1737969E+01 | 0.5200265E+01 | 0.2777518E-01 | 0.2751234E+00 | -0.3708237E+00 | -0.9570028E-01 |
| 18 | 0.629831 | 0.093336 | -0.791123 | 0.1179227E+00 | 0.5105548E+00 | 0.7731150E+00 | 0.3827367E+01 | 0.2416223E-01 | 0.1665125E+00 | -0.2053863E+00 | -0.3887379E-01 |
| 19 | -0.097275 | 1.458788 | -0.369678 | 0.1378504E+00 | 0.5850546E+00 | 0.1055565E+01 | 0.4332748E+01 | 0.1724219E-01 | 0.2031297E+00 | -0.2599957E+00 | -0.5686603E-01 |
| 20 | -1.723366 | 1.501388 | -0.352632 | 0.1557691E+00 | 0.6530876E+00 | 0.1380131E+01 | 0.4758212E+01 | 0.1890019E-01 | 0.2383283E+00 | -0.3133847E+00 | -0.7505641E-01 |
| 21 | -1.047224 | -2.627178 | -0.749892 | 0.1827122E+00 | 0.6926032E+00 | 0.1807297E+01 | 0.5853394E+01 | 0.1263763E+00 | 0.2843539E+00 | -0.3955569E+00 | -0.1112030E+00 |
| 22 | -1.027505 | -2.129962 | -2.193601 | 0.2689384E+00 | 0.9319626E+00 | 0.3799326E+01 | 0.8285194E+01 | 0.6086030E-02 | 0.4770559E+00 | -0.7211211E+00 | -0.2440652E+00 |
| 23 | 1.297477 | 1.537533 | -1.136458 | 0.2472968E+00 | 0.8400124E+00 | 0.3154331E+01 | 0.7992663E+01 | 0.4426671E-02 | 0.4197494E+00 | -0.6294957E+00 | -0.2097463E+00 |
| 24 | -3.145784 | 1.215124 | 0.325430 | 0.2559878E+00 | 0.8976030E+00 | 0.3455352E+01 | 0.7923084E+01 | 0.1297659E-01 | 0.4459248E+00 | -0.6674489E+00 | -0.2215241E+00 |
| 25 | -3.126384 | 1.658484 | -1.102627 | 0.2558584E+00 | 0.8976709E+00 | 0.3451255E+01 | 0.7915813E+01 | 0.1330865E-01 | 0.4456866E+00 | -0.6669555E+00 | -0.2212689E+00 |
| 26 | -2.546678 | 0.165609 | -0.774654 | 0.1339945E+00 | 0.5779677E+00 | 0.1029912E+01 | 0.4183319E+01 | 0.2484479E-01 | 0.1970706E+00 | -0.2496493E+00 | -0.5257868E-01 |
| 27 | -1.054550 | -3.309850 | 0.467490 | 0.3214343E+00 | -0.1784668E+01 | 0.6217622E+01 | -0.5823839E+01 | 0.4615483E-02 | 0.1356228E+00 | -0.7174126E+00 | -0.5817898E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 26 | 1 | 3 | 1.947529 | 1.947804 | 23 |
| 2 | 17 | 1 | 4 | 1.851838 | 1.852084 | 22 |
| 3 | 20 | 2 | 3 | 1.892749 | 1.892942 | 23 |
| 4 | 19 | 2 | 6 | 1.914358 | 1.914644 | 23 |
| 5 | 25 | 3 | 10 | 1.720484 | 1.720572 | 21 |
| 6 | 24 | 3 | 11 | 1.720245 | 1.720343 | 21 |
| 7 | 15 | 4 | 5 | 1.838624 | 1.838856 | 22 |
| 8 | 21 | 4 | 7 | 1.845189 | 1.846647 | 23 |
| 9 | 22 | 4 | 12 | 1.701534 | 1.701550 | 20 |
| 10 | 18 | 5 | 6 | 1.972973 | 1.973292 | 23 |
| 11 | 23 | 6 | 8 | 1.706781 | 1.706886 | 21 |
| 12 | 16 | 6 | 9 | 1.706391 | 1.706510 | 21 |
| 13 | 27 | 7 | 13 | 0.986575 | 0.986929 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1070.49 |
| System | 118.55 |
| Elapsed | 1247.11 |
Report data
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