GENERAL INFO
| Title: | /PMoW P00Mo01W02O09-2H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115155 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO9W2 |
| 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: | 2 |
| 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 | 0.36 |
| 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 | 1.32 |
| System | 0.04 |
| Elapsed | 1.40 |
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 | -89.6484 | eV |
| Kinetic Energy | 78.6947 | eV |
| Coulomb (Steric+OrbInt) Energy | -9.1612 | eV |
| XC Energy | -65.1398 | eV |
| Solvation | -10.4646 | eV |
| Total Bonding Energy | -95.7194 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000017559 |
| Orthogonalized Fragments: | 0.00013684869970 |
| SCF: | 0.00011017384789 |
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 |
|---|---|---|---|
| -18.92843656 | -1.80728260 | -1.28900830 | 19.05816160 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 29.63159020 | -18.40137841 | -4.06642243 | 0.19903383 | 1.12588707 | -29.83062403 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.257281 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.117 | 34.244 | 52.982 | 132.343 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 38.878 | 40.656 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 47.857 | 53.819 | |
| G (kJ.mol-1 // kcal.mol-1) | -9228 // -2205.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.455319 | -0.653908 | -1.028436 |
| O | -0.963541 | 1.799626 | -0.274474 |
| O | 0.500447 | -0.793630 | -1.044378 |
| O | -1.068760 | -3.363611 | -0.332806 |
| O | 1.694628 | 1.900530 | -1.695571 |
| O | 1.740614 | 1.144702 | 0.930980 |
| O | -3.453208 | 2.032012 | -1.668559 |
| O | -3.620141 | 1.331884 | 1.095792 |
| O | -1.028534 | -2.362321 | -2.920029 |
| Mo | -2.686179 | 1.149754 | -0.464117 |
| W | -1.009609 | -1.817327 | -1.315845 |
| W | 0.811536 | 1.047562 | -0.502926 |
| H | -0.986749 | -3.329960 | 0.651858 |
| H | -4.443684 | 1.878688 | 1.147710 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,-1 | 14 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.455319 | -0.653908 | -1.028436 | 0.3189579E+03 |
| 2 | -0.963541 | 1.799626 | -0.274474 | 0.3189779E+03 |
| 3 | 0.500447 | -0.793630 | -1.044378 | 0.3188950E+03 |
| 4 | -1.068760 | -3.363611 | -0.332806 | 0.3188118E+03 |
| 5 | 1.694628 | 1.900530 | -1.695571 | 0.3195099E+03 |
| 6 | 1.740614 | 1.144702 | 0.930980 | 0.3195153E+03 |
| 7 | -3.453208 | 2.032012 | -1.668559 | 0.3197936E+03 |
| 8 | -3.620141 | 1.331884 | 1.095792 | 0.3189216E+03 |
| 9 | -1.028534 | -2.362321 | -2.920029 | 0.3196114E+03 |
| 10 | -2.686179 | 1.149754 | -0.464117 | 0.1240645E+06 |
| 11 | -1.009609 | -1.817327 | -1.315845 | 0.4361415E+07 |
| 12 | 0.811536 | 1.047562 | -0.502926 | 0.4361412E+07 |
| 13 | -0.986749 | -3.329960 | 0.651858 | 0.4312374E+00 |
| 14 | -4.443684 | 1.878688 | 1.147710 | 0.4326434E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -2.549642 | 0.198929 | -0.760408 | 0.1416753E+00 | 0.5932522E+00 | 0.1118743E+01 | 0.4472296E+01 | 0.2385217E-01 | 0.2094253E+00 | -0.2705376E+00 | -0.6111229E-01 |
| 17 | -1.767512 | 1.480642 | -0.369490 | 0.1630086E+00 | 0.6695324E+00 | 0.1479624E+01 | 0.5006402E+01 | 0.2051708E-01 | 0.2512532E+00 | -0.3351234E+00 | -0.8387015E-01 |
| 18 | -0.207719 | -1.258426 | -1.167652 | 0.1768833E+00 | 0.7324533E+00 | 0.1810317E+01 | 0.5243783E+01 | 0.2404111E-01 | 0.2821100E+00 | -0.3811066E+00 | -0.9899665E-01 |
| 19 | -1.773693 | -1.186349 | -1.158103 | 0.1621221E+00 | 0.6731193E+00 | 0.1511544E+01 | 0.4934671E+01 | 0.3211160E-01 | 0.2505875E+00 | -0.3328951E+00 | -0.8230765E-01 |
| 20 | -0.137262 | 1.435558 | -0.383964 | 0.1361615E+00 | 0.5848406E+00 | 0.1061324E+01 | 0.4246191E+01 | 0.2527481E-01 | 0.2009461E+00 | -0.2556821E+00 | -0.5473598E-01 |
| 21 | 0.634182 | 0.070600 | -0.787876 | 0.1347984E+00 | 0.5830338E+00 | 0.1046591E+01 | 0.4188522E+01 | 0.2357726E-01 | 0.1989244E+00 | -0.2520903E+00 | -0.5316593E-01 |
| 22 | 1.294238 | 1.512406 | -1.149769 | 0.2620761E+00 | 0.9118246E+00 | 0.3618338E+01 | 0.8111123E+01 | 0.1429423E-01 | 0.4601341E+00 | -0.6923121E+00 | -0.2321780E+00 |
| 23 | -1.037020 | -2.627480 | -0.763452 | 0.1884788E+00 | 0.7097820E+00 | 0.1925448E+01 | 0.6015323E+01 | 0.1307644E+00 | 0.2961957E+00 | -0.4149458E+00 | -0.1187502E+00 |
| 24 | 1.319216 | 1.102234 | 0.275900 | 0.2622523E+00 | 0.9109357E+00 | 0.3623964E+01 | 0.8128137E+01 | 0.1300589E-01 | 0.4603314E+00 | -0.6929288E+00 | -0.2325975E+00 |
| 25 | -4.265570 | 1.761426 | 1.132471 | 0.3182956E+00 | -0.1789169E+01 | 0.6244054E+01 | -0.5714957E+01 | 0.3148422E-02 | 0.1278478E+00 | -0.7029877E+00 | -0.5751400E+00 |
| 26 | -1.019767 | -2.114034 | -2.189794 | 0.2742877E+00 | 0.9453035E+00 | 0.3951890E+01 | 0.8440840E+01 | 0.5029277E-02 | 0.4900154E+00 | -0.7437049E+00 | -0.2536895E+00 |
| 27 | -1.004075 | -3.332380 | 0.438935 | 0.3185766E+00 | -0.1788514E+01 | 0.6167672E+01 | -0.5725462E+01 | 0.5699969E-02 | 0.1285839E+00 | -0.7042962E+00 | -0.5757123E+00 |
| 28 | -3.204439 | 1.266833 | 0.345943 | 0.1791423E+00 | 0.6630799E+00 | 0.1698811E+01 | 0.5916216E+01 | 0.1127529E+00 | 0.2739685E+00 | -0.3821670E+00 | -0.1081985E+00 |
| 29 | -3.098724 | 1.624421 | -1.112390 | 0.2659133E+00 | 0.9010488E+00 | 0.3716150E+01 | 0.8409401E+01 | 0.3245458E-02 | 0.4658948E+00 | -0.7065275E+00 | -0.2406326E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | -0.943028 | 0.146430 | -0.766326 | 0.9100154E-02 | 0.3175979E-01 | 0.7617361E-03 | 0.8606305E+00 | -0.1345137E+01 | 0.6432192E-02 | -0.4924437E-02 | 0.1507756E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 15 | 1 | 3 | 1.903930 | 1.904268 | 23 |
| 2 | 19 | 1 | 4 | 1.877824 | 1.878074 | 23 |
| 3 | 17 | 2 | 3 | 1.850885 | 1.851234 | 23 |
| 4 | 20 | 2 | 6 | 1.941311 | 1.941560 | 23 |
| 5 | 29 | 3 | 10 | 1.678510 | 1.678518 | 21 |
| 6 | 28 | 3 | 11 | 1.827231 | 1.828886 | 22 |
| 7 | 18 | 4 | 5 | 1.844429 | 1.844666 | 22 |
| 8 | 23 | 4 | 7 | 1.833265 | 1.834732 | 22 |
| 9 | 26 | 4 | 12 | 1.694338 | 1.694348 | 21 |
| 10 | 21 | 5 | 6 | 1.944205 | 1.944446 | 23 |
| 11 | 22 | 6 | 8 | 1.711668 | 1.711776 | 21 |
| 12 | 24 | 6 | 9 | 1.711347 | 1.711478 | 21 |
| 13 | 27 | 7 | 13 | 0.988646 | 0.989044 | 16 |
| 14 | 25 | 11 | 14 | 0.989905 | 0.990218 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1260.73 |
| System | 133.32 |
| Elapsed | 1460.36 |
Report data
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