GENERAL INFO
| Title: | /PMoW P01Mo00W05O19-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115206 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O19PW5 |
| 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 | 0.60 |
| System | 0.02 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.02 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.52 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -184.1817 | eV |
| Kinetic Energy | 195.1550 | eV |
| Coulomb (Steric+OrbInt) Energy | -24.6447 | eV |
| XC Energy | -193.5818 | eV |
| Solvation | -12.8229 | eV |
| Total Bonding Energy | -220.0761 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030277 |
| Orthogonalized Fragments: | 0.00030591313531 |
| SCF: | 0.00022601714073 |
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 |
|---|---|---|---|
| -1.27436124 | 1.56040382 | -1.09621260 | 2.29358643 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -23.14438857 | 24.79809778 | 2.27010576 | -17.70999857 | 0.85984174 | 40.85438715 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.772695 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.258 | 38.358 | 112.215 | 197.830 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 57.324 | 59.101 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 92.989 | 98.951 | |
| G (kJ.mol-1 // kcal.mol-1) | -21231.1 // -5074.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.814281 | 2.552949 | 1.914868 |
| O | 2.371630 | 1.289593 | -0.474606 |
| O | 1.213985 | -3.744737 | 1.338751 |
| O | -1.394610 | -0.441570 | 1.229503 |
| O | 1.503248 | 3.957672 | -0.610056 |
| O | -4.029597 | 3.433265 | -0.469478 |
| O | 3.922277 | -0.638118 | 1.084380 |
| O | -1.025233 | -2.625208 | -0.177805 |
| O | 0.774140 | -4.403662 | -1.316561 |
| O | -1.141964 | 2.992476 | -0.504671 |
| O | -3.144982 | 0.651329 | -0.347681 |
| O | 0.948897 | -0.853781 | 0.365027 |
| O | -3.783508 | -2.091246 | -0.216294 |
| O | -2.005628 | -1.018641 | -2.149802 |
| O | 2.446531 | -2.258558 | -0.930910 |
| O | 0.531026 | 1.958760 | -2.370714 |
| O | 0.548178 | -0.295853 | 2.902377 |
| O | 4.280272 | -0.347268 | -1.647777 |
| O | 0.254542 | 1.478533 | 1.068737 |
| W | 0.828990 | -3.050650 | -0.209438 |
| W | 0.768933 | 2.380683 | -0.694009 |
| W | -2.314628 | -1.182764 | -0.439930 |
| W | -2.773585 | 2.400290 | 0.173937 |
| W | 3.049504 | -0.487174 | -0.412882 |
| P | 0.121063 | -0.046522 | 1.490036 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,-1 | 28 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.814281 | 2.552949 | 1.914868 | 0.3192920E+03 |
| 2 | 2.371630 | 1.289593 | -0.474606 | 0.3188105E+03 |
| 3 | 1.213985 | -3.744737 | 1.338751 | 0.3193289E+03 |
| 4 | -1.394610 | -0.441570 | 1.229503 | 0.3187604E+03 |
| 5 | 1.503248 | 3.957672 | -0.610056 | 0.3193342E+03 |
| 6 | -4.029597 | 3.433265 | -0.469478 | 0.3192866E+03 |
| 7 | 3.922277 | -0.638118 | 1.084380 | 0.3193293E+03 |
| 8 | -1.025233 | -2.625208 | -0.177805 | 0.3188146E+03 |
| 9 | 0.774140 | -4.403662 | -1.316561 | 0.3192939E+03 |
| 10 | -1.141964 | 2.992476 | -0.504671 | 0.3188485E+03 |
| 11 | -3.144982 | 0.651329 | -0.347681 | 0.3188438E+03 |
| 12 | 0.948897 | -0.853781 | 0.365027 | 0.3187391E+03 |
| 13 | -3.783508 | -2.091246 | -0.216294 | 0.3193345E+03 |
| 14 | -2.005628 | -1.018641 | -2.149802 | 0.3193248E+03 |
| 15 | 2.446531 | -2.258558 | -0.930910 | 0.3189167E+03 |
| 16 | 0.531026 | 1.958760 | -2.370714 | 0.3193246E+03 |
| 17 | 0.548178 | -0.295853 | 2.902377 | 0.3189832E+03 |
| 18 | 4.280272 | -0.347268 | -1.647777 | 0.3192941E+03 |
| 19 | 0.254542 | 1.478533 | 1.068737 | 0.3187529E+03 |
| 20 | 0.828990 | -3.050650 | -0.209438 | 0.4361416E+07 |
| 21 | 0.768933 | 2.380683 | -0.694009 | 0.4361415E+07 |
| 22 | -2.314628 | -1.182764 | -0.439930 | 0.4361415E+07 |
| 23 | -2.773585 | 2.400290 | 0.173937 | 0.4361416E+07 |
| 24 | 3.049504 | -0.487174 | -0.412882 | 0.4361416E+07 |
| 25 | 0.121063 | -0.046522 | 1.490036 | 0.2439577E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -2.737897 | -0.207886 | -0.376145 | 0.1148030E+00 | 0.4784668E+00 | 0.7118547E+00 | 0.3905560E+01 | 0.2365795E-01 | 0.1576062E+00 | -0.1955956E+00 | -0.3798946E-01 |
| 28 | 0.872464 | -1.909928 | 0.107581 | 0.6257749E-01 | 0.2534553E+00 | 0.1723407E+00 | 0.2681690E+01 | 0.2177415E-01 | 0.7056291E-01 | -0.7776200E-01 | -0.7199083E-02 |
| 30 | 2.669906 | 0.452941 | -0.447919 | 0.1535473E+00 | 0.6310931E+00 | 0.1318916E+01 | 0.4807544E+01 | 0.3276892E-01 | 0.2315992E+00 | -0.3054251E+00 | -0.7382590E-01 |
| 32 | -1.615884 | -1.934119 | -0.296117 | 0.1350662E+00 | 0.5605966E+00 | 0.1012144E+01 | 0.4370592E+01 | 0.3922592E-02 | 0.1955219E+00 | -0.2508946E+00 | -0.5537274E-01 |
| 33 | -2.146026 | -1.092764 | -1.365837 | 0.2398089E+00 | 0.8690426E+00 | 0.3082901E+01 | 0.7339742E+01 | 0.3108907E-01 | 0.4106133E+00 | -0.6039659E+00 | -0.1933526E+00 |
| 34 | -1.803400 | -0.787612 | 0.425015 | 0.1085639E+00 | 0.4417758E+00 | 0.6023961E+00 | 0.3853782E+01 | 0.5336653E-01 | 0.1445671E+00 | -0.1786903E+00 | -0.3412316E-01 |
| 35 | 0.454352 | -0.371340 | 1.036820 | 0.1783473E+00 | 0.5059461E+00 | 0.1399959E+01 | 0.7696382E+01 | 0.3114455E-01 | 0.2465725E+00 | -0.3666584E+00 | -0.1200859E+00 |
| 36 | 0.295898 | -0.148589 | 2.067715 | 0.2306242E+00 | 0.1049979E+01 | 0.3658903E+01 | 0.5692120E+01 | 0.1638737E-01 | 0.4240217E+00 | -0.5855487E+00 | -0.1615270E+00 |
| 37 | 1.957368 | -0.657266 | 0.008238 | 0.6320359E-01 | 0.2559248E+00 | 0.1763148E+00 | 0.2700248E+01 | 0.2324327E-01 | 0.7144832E-01 | -0.7891544E-01 | -0.7467121E-02 |
| 39 | -2.958889 | 1.460594 | -0.098358 | 0.1703019E+00 | 0.6986695E+00 | 0.1636773E+01 | 0.5160684E+01 | 0.2834944E-01 | 0.2666788E+00 | -0.3586902E+00 | -0.9201139E-01 |
| 40 | -3.454279 | 2.960244 | -0.172416 | 0.2369345E+00 | 0.8435259E+00 | 0.2942010E+01 | 0.7411315E+01 | 0.1165357E-01 | 0.4010725E+00 | -0.5912635E+00 | -0.1901910E+00 |
| 41 | -1.894295 | 2.704573 | -0.182147 | 0.1700780E+00 | 0.6945887E+00 | 0.1625711E+01 | 0.5179635E+01 | 0.2978360E-01 | 0.2656696E+00 | -0.3576921E+00 | -0.9202245E-01 |
| 42 | -2.796735 | 2.483932 | 1.116772 | 0.2374332E+00 | 0.8580429E+00 | 0.3001739E+01 | 0.7311503E+01 | 0.7003790E-02 | 0.4044065E+00 | -0.5943022E+00 | -0.1898957E+00 |
| 43 | 0.180074 | 0.565352 | 1.305580 | 0.1869712E+00 | 0.5966852E+00 | 0.1738575E+01 | 0.7060340E+01 | 0.3420808E-01 | 0.2749809E+00 | -0.4007905E+00 | -0.1258096E+00 |
| 44 | 1.607801 | 1.786082 | -0.570832 | 0.1353139E+00 | 0.5632188E+00 | 0.1019061E+01 | 0.4363551E+01 | 0.4124328E-02 | 0.1962712E+00 | -0.2517377E+00 | -0.5546652E-01 |
| 45 | 0.497365 | 1.877387 | 0.222336 | 0.1080054E+00 | 0.4422890E+00 | 0.5993074E+00 | 0.3816361E+01 | 0.5814781E-01 | 0.1440454E+00 | -0.1775186E+00 | -0.3347319E-01 |
| 46 | 0.639136 | 2.150789 | -1.601803 | 0.2398061E+00 | 0.8695839E+00 | 0.3084257E+01 | 0.7335035E+01 | 0.3097754E-01 | 0.4106985E+00 | -0.6040010E+00 | -0.1933025E+00 |
| 47 | 1.166782 | 3.235943 | -0.649108 | 0.2418843E+00 | 0.8622646E+00 | 0.3089051E+01 | 0.7504448E+01 | 0.2943572E-01 | 0.4133283E+00 | -0.6110904E+00 | -0.1977621E+00 |
| 48 | 1.682741 | -2.610800 | -0.581722 | 0.1442815E+00 | 0.5490055E+00 | 0.1078265E+01 | 0.4981812E+01 | 0.5259661E-01 | 0.2054610E+00 | -0.2736706E+00 | -0.6820963E-01 |
| 49 | -0.487614 | -0.211068 | 1.370557 | 0.1871475E+00 | 0.5959414E+00 | 0.1738360E+01 | 0.7080265E+01 | 0.3509842E-01 | 0.2751329E+00 | -0.4012804E+00 | -0.1261475E+00 |
| 50 | -0.243650 | 2.688294 | -0.577601 | 0.1149894E+00 | 0.4777752E+00 | 0.7118225E+00 | 0.3921804E+01 | 0.2480198E-01 | 0.1577017E+00 | -0.1959597E+00 | -0.3825793E-01 |
| 51 | -0.155173 | -2.804926 | -0.196833 | 0.1537385E+00 | 0.6298967E+00 | 0.1318207E+01 | 0.4826678E+01 | 0.3345567E-01 | 0.2316623E+00 | -0.3058504E+00 | -0.7418814E-01 |
| 52 | -3.111319 | -1.675124 | -0.319317 | 0.2419252E+00 | 0.8622068E+00 | 0.3089444E+01 | 0.7507065E+01 | 0.2945332E-01 | 0.4133946E+00 | -0.6112374E+00 | -0.1978429E+00 |
| 53 | 3.713820 | -0.412535 | -1.081625 | 0.2362949E+00 | 0.8874731E+00 | 0.3055938E+01 | 0.7012648E+01 | 0.2378394E-01 | 0.4072262E+00 | -0.5925841E+00 | -0.1853579E+00 |
| 54 | 0.800051 | -3.781081 | -0.809194 | 0.2362804E+00 | 0.8874247E+00 | 0.3055311E+01 | 0.7012311E+01 | 0.2361746E-01 | 0.4071915E+00 | -0.5925269E+00 | -0.1853354E+00 |
| 55 | 1.037965 | -3.428900 | 0.629331 | 0.2427417E+00 | 0.8589466E+00 | 0.3101299E+01 | 0.7577993E+01 | 0.4069381E-02 | 0.4143699E+00 | -0.6140031E+00 | -0.1996332E+00 |
| 56 | 3.524620 | -0.569035 | 0.398107 | 0.2428436E+00 | 0.8591660E+00 | 0.3103940E+01 | 0.7581361E+01 | 0.4208023E-02 | 0.4145963E+00 | -0.6144011E+00 | -0.1998048E+00 |
| 57 | 2.710333 | -1.424228 | -0.675819 | 0.1437616E+00 | 0.5473076E+00 | 0.1070523E+01 | 0.4967291E+01 | 0.5246524E-01 | 0.2044945E+00 | -0.2721620E+00 | -0.6766755E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | -1.440738 | 1.228937 | 0.673089 | 0.5894780E-02 | 0.2165985E-01 | 0.3077747E-03 | 0.6119797E+00 | -0.1223754E+01 | 0.4162283E-02 | -0.2909603E-02 | 0.1252680E-02 |
| 29 | 1.686365 | -1.557863 | -0.238002 | 0.3582679E-01 | 0.1607585E+00 | 0.3719893E-01 | 0.1668985E+01 | -0.1142338E+02 | 0.3797240E-01 | -0.3575517E-01 | 0.2217230E-02 |
| 31 | -0.459924 | -1.351170 | 0.369293 | 0.1382354E-01 | 0.6444455E-01 | 0.2810797E-02 | 0.8513847E+00 | -0.1280459E+01 | 0.1302689E-01 | -0.9942638E-02 | 0.3084250E-02 |
| 38 | 1.239650 | 0.608768 | 0.226379 | 0.1371334E-01 | 0.6421950E-01 | 0.2804267E-02 | 0.8430468E+00 | -0.1285165E+01 | 0.1295909E-01 | -0.9863296E-02 | 0.3095790E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 42 | 1 | 10 | 1.748086 | 1.748121 | 21 |
| 2 | 55 | 2 | 5 | 1.739790 | 1.739874 | 21 |
| 3 | 51 | 2 | 13 | 1.902668 | 1.903187 | 23 |
| 4 | 54 | 2 | 14 | 1.749106 | 1.749113 | 20 |
| 5 | 28 | 2 | 18 | 2.273900 | 2.275083 | 27 |
| 6 | 48 | 2 | 21 | 1.940198 | 1.940911 | 23 |
| 7 | 44 | 3 | 4 | 1.951218 | 1.951766 | 23 |
| 8 | 30 | 3 | 12 | 1.902689 | 1.903194 | 23 |
| 9 | 47 | 4 | 7 | 1.741597 | 1.741631 | 21 |
| 10 | 50 | 4 | 16 | 2.015358 | 2.016088 | 25 |
| 11 | 46 | 4 | 22 | 1.745267 | 1.745275 | 20 |
| 12 | 45 | 4 | 25 | 2.045910 | 2.047255 | 25 |
| 13 | 34 | 6 | 8 | 2.045192 | 2.046529 | 25 |
| 14 | 49 | 6 | 15 | 1.587830 | 1.588378 | 22 |
| 15 | 32 | 8 | 13 | 1.952407 | 1.952967 | 23 |
| 16 | 26 | 8 | 17 | 2.015415 | 2.016117 | 24 |
| 17 | 52 | 8 | 19 | 1.741540 | 1.741575 | 21 |
| 18 | 33 | 8 | 20 | 1.745302 | 1.745308 | 20 |
| 19 | 40 | 9 | 10 | 1.748881 | 1.748932 | 21 |
| 20 | 41 | 10 | 16 | 1.863700 | 1.864086 | 23 |
| 21 | 39 | 10 | 17 | 1.862494 | 1.862875 | 23 |
| 22 | 56 | 11 | 12 | 1.739629 | 1.739718 | 23 |
| 23 | 37 | 12 | 18 | 2.269822 | 2.271010 | 27 |
| 24 | 57 | 12 | 21 | 1.941580 | 1.942300 | 23 |
| 25 | 53 | 12 | 24 | 1.749094 | 1.749101 | 20 |
| 26 | 35 | 15 | 18 | 1.613264 | 1.613276 | 22 |
| 27 | 36 | 15 | 23 | 1.496429 | 1.496438 | 20 |
| 28 | 43 | 15 | 25 | 1.587797 | 1.588241 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 6587.89 |
| System | 262.24 |
| Elapsed | 7083.62 |
Report data
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