GENERAL INFO
| Title: | /PMoW P01Mo02W03O19-0H-iso-3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115149 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo2O19PW3 |
| 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 | 0.58 |
| System | 0.04 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 1.35 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.05 |
| 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 | -173.1842 | eV |
| Kinetic Energy | 195.5665 | eV |
| Coulomb (Steric+OrbInt) Energy | -42.8564 | eV |
| XC Energy | -184.0501 | eV |
| Solvation | -12.7771 | eV |
| Total Bonding Energy | -217.3013 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000034835 |
| Orthogonalized Fragments: | 0.00028477224467 |
| SCF: | 0.00017580089427 |
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 |
|---|---|---|---|
| -2.74921892 | -0.15944670 | -1.26504570 | 3.03050632 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.66492805 | 16.18433901 | 4.40887656 | -35.35194953 | 2.63791520 | 44.01687759 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.783131 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.818 | 37.906 | 113.098 | 197.822 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 57.849 | 59.626 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 94.851 | 100.813 | |
| G (kJ.mol-1 // kcal.mol-1) | -20961.2 // -5009.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.635748 | 2.635343 | 1.732173 |
| O | 2.198266 | 1.299378 | -0.153050 |
| O | 1.117833 | -3.531558 | 1.732048 |
| O | -1.399111 | -0.826938 | 1.354041 |
| O | 1.513720 | 3.959778 | 0.591476 |
| O | -3.779092 | 3.172727 | -0.722664 |
| O | 4.252315 | -0.589479 | 0.189019 |
| O | -0.974140 | -2.857811 | -0.284361 |
| O | 0.942166 | -4.868438 | -0.686048 |
| O | -0.967139 | 3.272661 | -0.713503 |
| O | -2.903989 | 0.522469 | -0.351422 |
| O | 0.914880 | -0.921759 | 0.411828 |
| O | -3.767048 | -2.206874 | -0.234681 |
| O | -1.988272 | -1.227553 | -2.185961 |
| O | 2.329326 | -2.435612 | -0.817566 |
| O | 1.383189 | 3.107570 | -2.083628 |
| O | 0.524213 | 0.211596 | 2.739244 |
| O | 3.027256 | -0.237586 | -2.323759 |
| O | -0.335264 | 1.282143 | 0.519110 |
| W | 0.835199 | -3.275140 | 0.027297 |
| W | 0.905137 | 2.704589 | -0.451243 |
| W | 2.715566 | -0.496836 | -0.626290 |
| Mo | -2.275482 | -1.361300 | -0.474560 |
| Mo | -2.461766 | 2.318818 | 0.031185 |
| P | -0.036816 | -0.040388 | 1.376316 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,-1 | 29 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.635748 | 2.635343 | 1.732173 | 0.3194275E+03 |
| 2 | 2.198266 | 1.299378 | -0.153050 | 0.3188075E+03 |
| 3 | 1.117833 | -3.531558 | 1.732048 | 0.3192986E+03 |
| 4 | -1.399111 | -0.826938 | 1.354041 | 0.3188607E+03 |
| 5 | 1.513720 | 3.959778 | 0.591476 | 0.3193215E+03 |
| 6 | -3.779092 | 3.172727 | -0.722664 | 0.3194148E+03 |
| 7 | 4.252315 | -0.589479 | 0.189019 | 0.3193208E+03 |
| 8 | -0.974140 | -2.857811 | -0.284361 | 0.3188782E+03 |
| 9 | 0.942166 | -4.868438 | -0.686048 | 0.3192836E+03 |
| 10 | -0.967139 | 3.272661 | -0.713503 | 0.3189783E+03 |
| 11 | -2.903989 | 0.522469 | -0.351422 | 0.3189448E+03 |
| 12 | 0.914880 | -0.921759 | 0.411828 | 0.3187207E+03 |
| 13 | -3.767048 | -2.206874 | -0.234681 | 0.3194693E+03 |
| 14 | -1.988272 | -1.227553 | -2.185961 | 0.3194471E+03 |
| 15 | 2.329326 | -2.435612 | -0.817566 | 0.3189159E+03 |
| 16 | 1.383189 | 3.107570 | -2.083628 | 0.3193064E+03 |
| 17 | 0.524213 | 0.211596 | 2.739244 | 0.3189920E+03 |
| 18 | 3.027256 | -0.237586 | -2.323759 | 0.3193157E+03 |
| 19 | -0.335264 | 1.282143 | 0.519110 | 0.3187204E+03 |
| 20 | 0.835199 | -3.275140 | 0.027297 | 0.4361416E+07 |
| 21 | 0.905137 | 2.704589 | -0.451243 | 0.4361415E+07 |
| 22 | 2.715566 | -0.496836 | -0.626290 | 0.4361415E+07 |
| 23 | -2.275482 | -1.361300 | -0.474560 | 0.1240647E+06 |
| 24 | -2.461766 | 2.318818 | 0.031185 | 0.1240650E+06 |
| 25 | -0.036816 | -0.040388 | 1.376316 | 0.2439603E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -2.585274 | -0.364975 | -0.396909 | 0.1162516E+00 | 0.4746844E+00 | 0.7081571E+00 | 0.4019818E+01 | 0.1764949E-01 | 0.1586201E+00 | -0.1985691E+00 | -0.3994900E-01 |
| 27 | -2.679147 | 1.364144 | -0.166336 | 0.1495747E+00 | 0.6064166E+00 | 0.1209565E+01 | 0.4789306E+01 | 0.3832604E-01 | 0.2220825E+00 | -0.2925609E+00 | -0.7047838E-01 |
| 28 | -1.370725 | 1.767645 | 0.288303 | 0.4206396E-01 | 0.1762511E+00 | 0.7221901E-01 | 0.1989138E+01 | 0.5348715E-01 | 0.4398300E-01 | -0.4390323E-01 | 0.7977093E-04 |
| 29 | -1.661293 | 2.809315 | -0.352062 | 0.1417429E+00 | 0.5344667E+00 | 0.1014680E+01 | 0.4968148E+01 | 0.5745770E-01 | 0.1997157E+00 | -0.2658147E+00 | -0.6609901E-01 |
| 30 | -0.127453 | -3.035844 | -0.136863 | 0.1619368E+00 | 0.6590293E+00 | 0.1459712E+01 | 0.5030576E+01 | 0.4084031E-01 | 0.2479756E+00 | -0.3311938E+00 | -0.8321825E-01 |
| 33 | 1.625780 | -2.812644 | -0.414634 | 0.1550852E+00 | 0.5927711E+00 | 0.1260743E+01 | 0.5204073E+01 | 0.6058437E-01 | 0.2273295E+00 | -0.3064663E+00 | -0.7913675E-01 |
| 34 | -3.075012 | -1.814511 | -0.347238 | 0.2318550E+00 | 0.8043521E+00 | 0.2765251E+01 | 0.7496546E+01 | 0.2193818E-01 | 0.3853029E+00 | -0.5695178E+00 | -0.1842149E+00 |
| 36 | -0.094188 | 2.985099 | -0.575833 | 0.1324661E+00 | 0.5074070E+00 | 0.8992762E+00 | 0.4674815E+01 | 0.5483062E-01 | 0.1834026E+00 | -0.2399534E+00 | -0.5655081E-01 |
| 37 | -1.575407 | -2.132187 | -0.363210 | 0.1153520E+00 | 0.4740790E+00 | 0.7013157E+00 | 0.3973174E+01 | 0.1627671E-01 | 0.1574964E+00 | -0.1964731E+00 | -0.3897668E-01 |
| 38 | 1.579067 | 1.943748 | -0.299340 | 0.1421462E+00 | 0.5888587E+00 | 0.1127348E+01 | 0.4530653E+01 | 0.1477663E-01 | 0.2093062E+00 | -0.2713977E+00 | -0.6209154E-01 |
| 39 | 2.490151 | -1.519759 | -0.710823 | 0.1283689E+00 | 0.4946510E+00 | 0.8430206E+00 | 0.4550724E+01 | 0.5387424E-01 | 0.1762343E+00 | -0.2288059E+00 | -0.5257159E-01 |
| 40 | 0.988575 | -3.415091 | 0.950848 | 0.2384272E+00 | 0.8516065E+00 | 0.3005354E+01 | 0.7418232E+01 | 0.1738516E-02 | 0.4051600E+00 | -0.5974184E+00 | -0.1922584E+00 |
| 41 | 0.859630 | -2.054977 | 0.236336 | 0.4757929E-01 | 0.1934730E+00 | 0.9096304E-01 | 0.2225134E+01 | 0.3618210E-01 | 0.5018314E-01 | -0.5199802E-01 | -0.1814888E-02 |
| 42 | -2.118056 | -1.287584 | -1.389962 | 0.2264603E+00 | 0.8176813E+00 | 0.2716535E+01 | 0.7090594E+01 | 0.3555621E-01 | 0.3778571E+00 | -0.5512940E+00 | -0.1734368E+00 |
| 43 | -1.791753 | -1.067023 | 0.463943 | 0.9298587E-01 | 0.3575508E+00 | 0.4008873E+00 | 0.3678214E+01 | 0.1343536E-01 | 0.1143897E+00 | -0.1393916E+00 | -0.2500195E-01 |
| 44 | 1.161881 | 2.921213 | -1.335980 | 0.2375055E+00 | 0.8759457E+00 | 0.3059975E+01 | 0.7165704E+01 | 0.3013129E-01 | 0.4075229E+00 | -0.5960594E+00 | -0.1885365E+00 |
| 45 | 1.235500 | 3.385837 | 0.112924 | 0.2416664E+00 | 0.8585764E+00 | 0.3078797E+01 | 0.7525375E+01 | 0.1881819E-01 | 0.4123089E+00 | -0.6099738E+00 | -0.1976649E+00 |
| 46 | 1.771622 | -0.695046 | -0.072061 | 0.8990443E-01 | 0.3655989E+00 | 0.3949769E+00 | 0.3400766E+01 | 0.9190035E-01 | 0.1127380E+00 | -0.1340763E+00 | -0.2133827E-01 |
| 47 | 0.351091 | -0.386745 | 0.985116 | 0.1768736E+00 | 0.4942067E+00 | 0.1368072E+01 | 0.7770990E+01 | 0.2804073E-01 | 0.2423876E+00 | -0.3612235E+00 | -0.1188359E+00 |
| 49 | 2.883070 | -0.357315 | -1.546373 | 0.2394107E+00 | 0.8709838E+00 | 0.3080527E+01 | 0.7303132E+01 | 0.2937130E-01 | 0.4102019E+00 | -0.6026578E+00 | -0.1924559E+00 |
| 50 | 3.548950 | -0.547162 | -0.184988 | 0.2413614E+00 | 0.8626434E+00 | 0.3086681E+01 | 0.7474148E+01 | 0.2347585E-01 | 0.4124207E+00 | -0.6091807E+00 | -0.1967599E+00 |
| 51 | -2.555368 | 2.488840 | 0.942191 | 0.2272978E+00 | 0.8001005E+00 | 0.2685747E+01 | 0.7291115E+01 | 0.2628882E-02 | 0.3764178E+00 | -0.5528105E+00 | -0.1763927E+00 |
| 52 | -3.165197 | 2.775497 | -0.371399 | 0.2246719E+00 | 0.8265989E+00 | 0.2691396E+01 | 0.6922021E+01 | 0.1750399E-01 | 0.3761721E+00 | -0.5456945E+00 | -0.1695224E+00 |
| 54 | -0.147040 | 0.492162 | 1.026570 | 0.1815397E+00 | 0.5362105E+00 | 0.1526206E+01 | 0.7479922E+01 | 0.2458563E-01 | 0.2564856E+00 | -0.3789186E+00 | -0.1224330E+00 |
| 55 | 0.893567 | -4.136310 | -0.357721 | 0.2362048E+00 | 0.8787980E+00 | 0.3029013E+01 | 0.7077369E+01 | 0.1859451E-01 | 0.4056154E+00 | -0.5915314E+00 | -0.1859159E+00 |
| 56 | 2.421630 | 0.454257 | -0.379733 | 0.1436973E+00 | 0.5976720E+00 | 0.1157127E+01 | 0.4545321E+01 | 0.1516891E-01 | 0.2128041E+00 | -0.2761902E+00 | -0.6338613E-01 |
| 57 | 0.276039 | 1.944682 | 0.065423 | 0.8948489E-01 | 0.3676071E+00 | 0.3959552E+00 | 0.3355924E+01 | 0.8805294E-01 | 0.1126704E+00 | -0.1334391E+00 | -0.2076864E-01 |
| 58 | -0.587332 | -0.358431 | 1.355161 | 0.1953699E+00 | 0.6502830E+00 | 0.1993580E+01 | 0.6970652E+01 | 0.4592615E-01 | 0.2972512E+00 | -0.4319316E+00 | -0.1346804E+00 |
| 59 | 0.193973 | 0.063056 | 1.933435 | 0.2308290E+00 | 0.1059957E+01 | 0.3693736E+01 | 0.5646884E+01 | 0.3315496E-02 | 0.4260534E+00 | -0.5871175E+00 | -0.1610641E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -0.439367 | -1.574355 | 0.344924 | 0.1282329E-01 | 0.5784014E-01 | 0.2233941E-02 | 0.8369825E+00 | -0.1266195E+01 | 0.1165716E-01 | -0.8854277E-02 | 0.2802879E-02 |
| 32 | 1.035723 | 0.606222 | 0.329097 | 0.1503563E-01 | 0.7077004E-01 | 0.3781310E-02 | 0.8918665E+00 | -0.1377940E+01 | 0.1442490E-01 | -0.1115729E-01 | 0.3267611E-02 |
| 35 | -1.558945 | 0.402577 | 0.356406 | 0.1228990E-01 | 0.5550123E-01 | 0.2125701E-02 | 0.8126271E+00 | -0.1296104E+01 | 0.1112945E-01 | -0.8383587E-02 | 0.2745861E-02 |
| 48 | 1.397553 | -1.908299 | -0.093276 | 0.3503852E-01 | 0.1461928E+00 | 0.2620289E-01 | 0.1768466E+01 | -0.2600929E+01 | 0.3513785E-01 | -0.3372749E-01 | 0.1410358E-02 |
| 53 | -1.019658 | 2.163999 | 0.005702 | 0.3216487E-01 | 0.1364297E+00 | 0.2078933E-01 | 0.1643138E+01 | -0.2109519E+01 | 0.3207880E-01 | -0.3005020E-01 | 0.2028608E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 51 | 1 | 10 | 1.738912 | 1.738961 | 21 |
| 2 | 40 | 2 | 5 | 1.746942 | 1.746998 | 23 |
| 3 | 30 | 2 | 13 | 1.882818 | 1.883256 | 23 |
| 4 | 55 | 2 | 14 | 1.748972 | 1.748989 | 21 |
| 5 | 41 | 2 | 18 | 2.385920 | 2.386801 | 27 |
| 6 | 33 | 2 | 21 | 1.910763 | 1.911228 | 23 |
| 7 | 38 | 3 | 4 | 1.932800 | 1.933343 | 23 |
| 8 | 56 | 3 | 12 | 1.928196 | 1.928717 | 23 |
| 9 | 45 | 4 | 7 | 1.741590 | 1.741644 | 25 |
| 10 | 36 | 4 | 16 | 1.974058 | 1.974995 | 23 |
| 11 | 44 | 4 | 22 | 1.748029 | 1.748043 | 20 |
| 12 | 57 | 4 | 25 | 2.122152 | 2.123343 | 25 |
| 13 | 43 | 6 | 8 | 2.096986 | 2.098652 | 25 |
| 14 | 58 | 6 | 15 | 1.573214 | 1.573494 | 20 |
| 15 | 37 | 8 | 13 | 1.992287 | 1.993156 | 23 |
| 16 | 26 | 8 | 17 | 1.989666 | 1.990533 | 23 |
| 17 | 34 | 8 | 19 | 1.731273 | 1.731347 | 21 |
| 18 | 42 | 8 | 20 | 1.740480 | 1.740529 | 21 |
| 19 | 52 | 9 | 10 | 1.741493 | 1.741527 | 22 |
| 20 | 29 | 10 | 16 | 1.923094 | 1.923672 | 23 |
| 21 | 27 | 10 | 17 | 1.889132 | 1.889625 | 23 |
| 22 | 28 | 10 | 25 | 2.415529 | 2.416414 | 27 |
| 23 | 50 | 11 | 12 | 1.742099 | 1.742130 | 21 |
| 24 | 46 | 12 | 18 | 2.121490 | 2.122622 | 25 |
| 25 | 39 | 12 | 21 | 1.986107 | 1.987097 | 23 |
| 26 | 49 | 12 | 24 | 1.745211 | 1.745219 | 20 |
| 27 | 47 | 15 | 18 | 1.616408 | 1.616612 | 21 |
| 28 | 59 | 15 | 23 | 1.495267 | 1.495286 | 21 |
| 29 | 54 | 15 | 25 | 1.604046 | 1.604282 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 11002.15 |
| System | 433.84 |
| Elapsed | 11831.33 |
Report data
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