GENERAL INFO
| Title: | /PMoW P00Mo01W02O10-2H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115171 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO10W2 |
| 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: | 0 |
| 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 | 0.33 |
| System | 0.04 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.75 |
| System | 0.02 |
| Elapsed | 0.81 |
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
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.02 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -89.1724 | eV |
| Kinetic Energy | 103.4934 | eV |
| Coulomb (Steric+OrbInt) Energy | -40.9948 | eV |
| XC Energy | -86.7910 | eV |
| Solvation | -1.6519 | eV |
| Total Bonding Energy | -115.1167 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018630 |
| Orthogonalized Fragments: | 0.00009257884692 |
| SCF: | 0.00010576528190 |
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 |
|---|---|---|---|
| -1.42940551 | -2.53455388 | 2.49454906 | 3.83274556 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.09531349 | 12.36270553 | 5.51220496 | -51.77819914 | -9.81514042 | 48.68288565 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.341494 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.194 | 35.137 | 66.318 | 146.649 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 40.785 | 42.562 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 51.023 | 56.985 | |
| G (kJ.mol-1 // kcal.mol-1) | -11109.5 // -2655.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 2.656479 | 1.964615 | 12.331834 |
| W | 3.861563 | 5.164586 | 11.062761 |
| W | 4.401033 | 8.407894 | 12.833307 |
| O | 3.290765 | 5.611505 | 9.490948 |
| O | 5.471236 | 4.568460 | 10.849207 |
| O | 4.233903 | 1.275944 | 12.385866 |
| O | 2.021364 | 1.962111 | 13.930661 |
| O | 3.909322 | 6.692114 | 12.174924 |
| O | 3.762595 | 9.632943 | 11.788821 |
| O | 6.261194 | 8.695366 | 12.910224 |
| O | 3.684424 | 8.618330 | 14.392992 |
| O | 2.754435 | 3.784521 | 11.714315 |
| O | 1.612437 | 0.871227 | 11.191122 |
| H | 0.671776 | 0.760749 | 11.453157 |
| H | 6.720173 | 8.513731 | 13.758453 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 15 |
| 3,-1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.656479 | 1.964615 | 12.331834 | 0.1240649E+06 |
| 2 | 3.861563 | 5.164586 | 11.062761 | 0.4361416E+07 |
| 3 | 4.401033 | 8.407894 | 12.833307 | 0.4361416E+07 |
| 4 | 3.290765 | 5.611505 | 9.490948 | 0.3193817E+03 |
| 5 | 5.471236 | 4.568460 | 10.849207 | 0.3193876E+03 |
| 6 | 4.233903 | 1.275944 | 12.385866 | 0.3195151E+03 |
| 7 | 2.021364 | 1.962111 | 13.930661 | 0.3195211E+03 |
| 8 | 3.909322 | 6.692114 | 12.174924 | 0.3187315E+03 |
| 9 | 3.762595 | 9.632943 | 11.788821 | 0.3193718E+03 |
| 10 | 6.261194 | 8.695366 | 12.910224 | 0.3187162E+03 |
| 11 | 3.684424 | 8.618330 | 14.392992 | 0.3193831E+03 |
| 12 | 2.754435 | 3.784521 | 11.714315 | 0.3188557E+03 |
| 13 | 1.612437 | 0.871227 | 11.191122 | 0.3188105E+03 |
| 14 | 0.671776 | 0.760749 | 11.453157 | 0.4545505E+00 |
| 15 | 6.720173 | 8.513731 | 13.758453 | 0.4518633E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.317902 | 1.962519 | 13.189915 | 0.2379366E+00 | 0.8371426E+00 | 0.2979697E+01 | 0.7520542E+01 | 0.1023469E-01 | 0.4018474E+00 | -0.5944091E+00 | -0.1925617E+00 |
| 17 | 2.722420 | 2.922171 | 12.005273 | 0.1343299E+00 | 0.5722922E+00 | 0.1014343E+01 | 0.4242449E+01 | 0.1501768E-01 | 0.1965454E+00 | -0.2500177E+00 | -0.5347234E-01 |
| 18 | 3.553931 | 5.406358 | 10.208699 | 0.2484372E+00 | 0.8847250E+00 | 0.3278362E+01 | 0.7647143E+01 | 0.1196302E-01 | 0.4293550E+00 | -0.6375287E+00 | -0.2081737E+00 |
| 19 | 3.891394 | 5.984136 | 11.649418 | 0.1545886E+00 | 0.6716313E+00 | 0.1419816E+01 | 0.4568547E+01 | 0.9436954E-02 | 0.2397877E+00 | -0.3116675E+00 | -0.7187985E-01 |
| 20 | 4.144625 | 7.494757 | 12.476173 | 0.1497512E+00 | 0.6523806E+00 | 0.1332414E+01 | 0.4460626E+01 | 0.1817707E-01 | 0.2299812E+00 | -0.2968672E+00 | -0.6688602E-01 |
| 21 | 5.391139 | 8.553982 | 12.903211 | 0.1653184E+00 | 0.6405021E+00 | 0.1487335E+01 | 0.5357489E+01 | 0.1029960E+00 | 0.2497288E+00 | -0.3393321E+00 | -0.8960328E-01 |
| 22 | 0.882585 | 0.788058 | 11.397855 | 0.3292832E+00 | -0.1737690E+01 | 0.6288020E+01 | -0.6226684E+01 | 0.2425335E-02 | 0.1612202E+00 | -0.7568630E+00 | -0.5956427E+00 |
| 23 | 4.010629 | 8.524000 | 13.678731 | 0.2492256E+00 | 0.8922031E+00 | 0.3323682E+01 | 0.7623198E+01 | 0.1364296E-01 | 0.4320939E+00 | -0.6411370E+00 | -0.2090431E+00 |
| 24 | 4.053198 | 9.073467 | 12.268606 | 0.2477514E+00 | 0.8822971E+00 | 0.3252226E+01 | 0.7632938E+01 | 0.1487392E-01 | 0.4276545E+00 | -0.6347347E+00 | -0.2070802E+00 |
| 25 | 3.502030 | 1.595157 | 12.363047 | 0.2370011E+00 | 0.8300198E+00 | 0.2930973E+01 | 0.7535440E+01 | 0.1184283E-01 | 0.3989435E+00 | -0.5903820E+00 | -0.1914385E+00 |
| 26 | 2.083373 | 1.391288 | 11.749556 | 0.1524619E+00 | 0.5766101E+00 | 0.1205882E+01 | 0.5199956E+01 | 0.1108175E+00 | 0.2210328E+00 | -0.2979131E+00 | -0.7688029E-01 |
| 27 | 3.281623 | 4.419118 | 11.409648 | 0.1589933E+00 | 0.6644482E+00 | 0.1449288E+01 | 0.4839309E+01 | 0.1370292E-01 | 0.2447193E+00 | -0.3233265E+00 | -0.7860725E-01 |
| 28 | 4.735107 | 4.841544 | 10.944291 | 0.2491060E+00 | 0.8896345E+00 | 0.3311563E+01 | 0.7639092E+01 | 0.1161720E-01 | 0.4314391E+00 | -0.6404695E+00 | -0.2090304E+00 |
| 29 | 6.614985 | 8.552915 | 13.571718 | 0.3293271E+00 | -0.1765291E+01 | 0.6353797E+01 | -0.6130690E+01 | 0.2827396E-02 | 0.1567203E+00 | -0.7547635E+00 | -0.5980431E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 25 | 1 | 6 | 1.722049 | 1.722127 | 21 |
| 2 | 16 | 1 | 7 | 1.720356 | 1.720429 | 21 |
| 3 | 17 | 1 | 12 | 1.924314 | 1.924616 | 23 |
| 4 | 26 | 1 | 13 | 1.893870 | 1.895105 | 23 |
| 5 | 18 | 2 | 4 | 1.730936 | 1.731000 | 21 |
| 6 | 28 | 2 | 5 | 1.729745 | 1.729811 | 21 |
| 7 | 19 | 2 | 8 | 1.890114 | 1.890237 | 23 |
| 8 | 27 | 2 | 12 | 1.885427 | 1.885709 | 23 |
| 9 | 20 | 3 | 8 | 1.902406 | 1.902508 | 23 |
| 10 | 24 | 3 | 9 | 1.731848 | 1.731920 | 21 |
| 11 | 21 | 3 | 10 | 1.883814 | 1.885079 | 23 |
| 12 | 23 | 3 | 11 | 1.729286 | 1.729357 | 21 |
| 13 | 29 | 10 | 15 | 0.981400 | 0.981631 | 17 |
| 14 | 22 | 13 | 14 | 0.982706 | 0.982931 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1832.02 |
| System | 176.43 |
| Elapsed | 2101.80 |
Report data
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