GENERAL INFO
| Title: | /PMo P01Mo03O13-3H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115004 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3Mo3O13P |
| 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 | 0.31 |
| System | 0.03 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.55 |
| System | 0.01 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.67 |
| System | 0.03 |
| Elapsed | 0.75 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -116.1734 | eV |
| Kinetic Energy | 129.5726 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.0864 | eV |
| XC Energy | -112.2509 | eV |
| Solvation | -1.2386 | eV |
| Total Bonding Energy | -144.1768 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000026933 |
| Orthogonalized Fragments: | 0.00020242643663 |
| SCF: | 0.00009458239298 |
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 |
|---|---|---|---|
| -1.64321936 | 1.32239756 | 9.25287430 | 9.49023646 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12.76427353 | -3.49904622 | -4.05490729 | -12.07454839 | -2.63787373 | 24.83882192 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.050132 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.721 | 34.651 | 83.904 | 163.276 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 60.035 | 61.812 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 68.431 | 74.393 | |
| G (kJ.mol-1 // kcal.mol-1) | -13853.5 // -3311.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.786673 | 0.222258 | -1.416592 |
| O | 1.126464 | 1.438550 | -1.521822 |
| O | 0.753007 | -1.741099 | -1.549483 |
| O | -1.696861 | -2.455309 | 0.112799 |
| O | 3.031835 | -0.389854 | -2.720588 |
| O | 3.027759 | -0.424023 | 0.007688 |
| O | -1.218355 | 2.873675 | -2.421141 |
| O | -0.994406 | 2.642376 | 0.308443 |
| O | -1.844922 | -2.419202 | -2.612659 |
| O | 0.103702 | -0.093648 | 0.505753 |
| O | 1.244516 | -0.697490 | 2.681832 |
| O | -1.339135 | -0.476347 | 2.558016 |
| O | 0.197715 | 1.606072 | 2.461310 |
| Mo | -0.716510 | 1.788567 | -1.189693 |
| Mo | -1.143516 | -1.599935 | -1.273145 |
| Mo | 1.989397 | -0.286079 | -1.356942 |
| P | 0.044844 | 0.092954 | 2.012153 |
| H | -0.270439 | 2.183178 | 1.777884 |
| H | 1.132644 | -0.845824 | 3.645794 |
| H | -1.641064 | -0.024101 | 3.375351 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 20 |
| 3,+1 | 7 |
| 3,-1 | 26 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.786673 | 0.222258 | -1.416592 | 0.3190311E+03 |
| 2 | 1.126464 | 1.438550 | -1.521822 | 0.3190316E+03 |
| 3 | 0.753007 | -1.741099 | -1.549483 | 0.3190263E+03 |
| 4 | -1.696861 | -2.455309 | 0.112799 | 0.3195340E+03 |
| 5 | 3.031835 | -0.389854 | -2.720588 | 0.3195304E+03 |
| 6 | 3.027759 | -0.424023 | 0.007688 | 0.3195345E+03 |
| 7 | -1.218355 | 2.873675 | -2.421141 | 0.3195464E+03 |
| 8 | -0.994406 | 2.642376 | 0.308443 | 0.3193929E+03 |
| 9 | -1.844922 | -2.419202 | -2.612659 | 0.3195290E+03 |
| 10 | 0.103702 | -0.093648 | 0.505753 | 0.3188039E+03 |
| 11 | 1.244516 | -0.697490 | 2.681832 | 0.3186509E+03 |
| 12 | -1.339135 | -0.476347 | 2.558016 | 0.3186732E+03 |
| 13 | 0.197715 | 1.606072 | 2.461310 | 0.3187222E+03 |
| 14 | -0.716510 | 1.788567 | -1.189693 | 0.1240647E+06 |
| 15 | -1.143516 | -1.599935 | -1.273145 | 0.1240645E+06 |
| 16 | 1.989397 | -0.286079 | -1.356942 | 0.1240645E+06 |
| 17 | 0.044844 | 0.092954 | 2.012153 | 0.2439606E+04 |
| 18 | -0.270439 | 2.183178 | 1.777884 | 0.4217617E+00 |
| 19 | 1.132644 | -0.845824 | 3.645794 | 0.4473965E+00 |
| 20 | -1.641064 | -0.024101 | 3.375351 | 0.4477715E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -1.288159 | -1.273668 | 1.178573 | 0.4821153E-02 | 0.2164293E-01 | 0.5253301E-03 | 0.4380752E+00 | -0.2457385E+01 | 0.4002207E-02 | -0.2593680E-02 | 0.1408526E-02 |
| 26 | 0.203885 | -0.896164 | -0.547294 | 0.1955196E-01 | 0.7649275E-01 | 0.8054879E-02 | 0.1278331E+01 | -0.7174096E+01 | 0.1682309E-01 | -0.1452298E-01 | 0.2300102E-02 |
| 30 | -0.720352 | 0.272026 | -0.482342 | 0.2000412E-01 | 0.7632424E-01 | 0.8032888E-02 | 0.1330914E+01 | -0.6444129E+01 | 0.1695325E-01 | -0.1482543E-01 | 0.2127813E-02 |
| 34 | -0.362975 | 1.368137 | 0.860355 | 0.1155780E-01 | 0.4961822E-01 | 0.2131099E-02 | 0.8205354E+00 | -0.1550143E+01 | 0.9966099E-02 | -0.7527643E-02 | 0.2438455E-02 |
| 38 | 0.619691 | -0.704984 | -0.560638 | 0.1937520E-01 | 0.7521429E-01 | 0.7354424E-02 | 0.1280530E+01 | -0.3867703E+01 | 0.1654880E-01 | -0.1429404E-01 | 0.2254767E-02 |
| 43 | 0.750111 | 0.440551 | -0.549767 | 0.1912343E-01 | 0.7230237E-01 | 0.6824139E-02 | 0.1303378E+01 | -0.3809159E+01 | 0.1597695E-01 | -0.1387831E-01 | 0.2098644E-02 |
| 44 | -0.771459 | -0.206973 | -0.501851 | 0.1981323E-01 | 0.7539022E-01 | 0.7423840E-02 | 0.1326041E+01 | -0.3756668E+01 | 0.1673047E-01 | -0.1461339E-01 | 0.2117081E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | -0.503840 | -0.817802 | -0.351531 | 0.2473546E-01 | 0.1001222E+00 | 0.1964681E-01 | 0.1445271E+01 | 0.7876291E-01 | 0.2271636E-01 | -0.2040216E-01 | 0.2314195E-02 |
| 23 | -1.445320 | -1.382342 | 1.284022 | 0.4874622E-02 | 0.2139222E-01 | 0.7104270E-03 | 0.4514319E+00 | 0.1025792E+01 | 0.3967750E-02 | -0.2587446E-02 | 0.1380305E-02 |
| 24 | -1.467837 | -0.634192 | -1.339730 | 0.1331465E+00 | 0.5334765E+00 | 0.9262499E+00 | 0.4484501E+01 | 0.2750261E-01 | 0.1885951E+00 | -0.2438211E+00 | -0.5522596E-01 |
| 25 | -0.140897 | -1.659397 | -1.410357 | 0.1385776E+00 | 0.5538816E+00 | 0.1009096E+01 | 0.4616908E+01 | 0.2856798E-01 | 0.1988644E+00 | -0.2592585E+00 | -0.6039404E-01 |
| 27 | 1.325276 | -1.044673 | -1.449677 | 0.1395150E+00 | 0.5584539E+00 | 0.1025239E+01 | 0.4630851E+01 | 0.2934858E-01 | 0.2008305E+00 | -0.2620476E+00 | -0.6121705E-01 |
| 28 | 1.151971 | -0.810324 | 3.434209 | 0.3288845E+00 | -0.1807344E+01 | 0.6439183E+01 | -0.5974633E+01 | 0.8723402E-02 | 0.1487017E+00 | -0.7492395E+00 | -0.6005378E+00 |
| 29 | 1.015668 | -0.179560 | -0.392041 | 0.2390967E-01 | 0.9710373E-01 | 0.1816160E-01 | 0.1408207E+01 | 0.7406659E-01 | 0.2188154E-01 | -0.1948716E-01 | 0.2394389E-02 |
| 31 | 1.521120 | 0.616587 | -1.433928 | 0.1336810E+00 | 0.5372463E+00 | 0.9387927E+00 | 0.4482868E+01 | 0.2586053E-01 | 0.1898912E+00 | -0.2454709E+00 | -0.5557964E-01 |
| 32 | -1.268955 | 0.952282 | -1.301745 | 0.1429161E+00 | 0.5666438E+00 | 0.1071910E+01 | 0.4750855E+01 | 0.3201973E-01 | 0.2066091E+00 | -0.2715572E+00 | -0.6494813E-01 |
| 33 | -0.761183 | 0.114654 | -0.478894 | 0.2004010E-01 | 0.7889538E-01 | 0.9382037E-02 | 0.1291402E+01 | 0.7143017E+01 | 0.1739446E-01 | -0.1506509E-01 | 0.2329379E-02 |
| 35 | 0.255131 | 1.588638 | -1.356799 | 0.1447060E+00 | 0.5754809E+00 | 0.1107676E+01 | 0.4775951E+01 | 0.2971334E-01 | 0.2104330E+00 | -0.2769958E+00 | -0.6656278E-01 |
| 36 | -1.569870 | -0.120117 | 3.196079 | 0.3292800E+00 | -0.1809341E+01 | 0.6442866E+01 | -0.5980006E+01 | 0.1009461E-01 | 0.1492711E+00 | -0.7508774E+00 | -0.6016063E+00 |
| 37 | 0.342842 | -0.857171 | -0.543578 | 0.1957660E-01 | 0.7854142E-01 | 0.9170653E-02 | 0.1247603E+01 | 0.7928241E+01 | 0.1717309E-01 | -0.1471083E-01 | 0.2462264E-02 |
| 39 | 0.516139 | -0.223822 | 2.305800 | 0.1925518E+00 | 0.5798491E+00 | 0.1835015E+01 | 0.7630343E+01 | 0.7619256E-01 | 0.2809935E+00 | -0.4170247E+00 | -0.1360312E+00 |
| 40 | -1.520379 | -2.040337 | -1.989620 | 0.2384002E+00 | 0.8362806E+00 | 0.2960896E+01 | 0.7552757E+01 | 0.1248235E-01 | 0.4025561E+00 | -0.5960421E+00 | -0.1934860E+00 |
| 41 | -1.441192 | -2.059777 | -0.530035 | 0.2390200E+00 | 0.8225859E+00 | 0.2950650E+01 | 0.7711798E+01 | 0.3418082E-02 | 0.4014150E+00 | -0.5971835E+00 | -0.1957685E+00 |
| 42 | -0.503726 | 2.295282 | 1.273192 | 0.4350066E-01 | 0.1231191E+00 | 0.8216847E-01 | 0.3011485E+01 | 0.2700888E-01 | 0.3596866E-01 | -0.4115754E-01 | -0.5188883E-02 |
| 45 | 2.549818 | -0.341928 | -2.086376 | 0.2385136E+00 | 0.8348937E+00 | 0.2959290E+01 | 0.7571300E+01 | 0.1219291E-01 | 0.4025336E+00 | -0.5963437E+00 | -0.1938101E+00 |
| 46 | 2.547661 | -0.360286 | -0.625285 | 0.2389203E+00 | 0.8219730E+00 | 0.2947195E+01 | 0.7712184E+01 | 0.3319232E-02 | 0.4011291E+00 | -0.5967650E+00 | -0.1956359E+00 |
| 47 | -0.299019 | 0.823817 | -0.307310 | 0.2479943E-01 | 0.9662735E-01 | 0.1836841E-01 | 0.1504005E+01 | 0.5856925E-01 | 0.2215989E-01 | -0.2016295E-01 | 0.1996946E-02 |
| 48 | -0.862111 | 2.242726 | -0.385886 | 0.2226765E+00 | 0.7844568E+00 | 0.2565717E+01 | 0.7186236E+01 | 0.1573551E-01 | 0.3656299E+00 | -0.5351457E+00 | -0.1695158E+00 |
| 49 | 0.069114 | 0.016005 | 1.398125 | 0.2184762E+00 | 0.9055302E+00 | 0.3083713E+01 | 0.6030922E+01 | 0.1679760E-01 | 0.3784710E+00 | -0.5305594E+00 | -0.1520884E+00 |
| 50 | -0.509982 | -0.121739 | 2.252896 | 0.1896221E+00 | 0.5554738E+00 | 0.1703394E+01 | 0.7764219E+01 | 0.1064592E+00 | 0.2722798E+00 | -0.4056912E+00 | -0.1334114E+00 |
| 51 | 0.095430 | 0.707120 | 2.181218 | 0.1938837E+00 | 0.5794431E+00 | 0.1811608E+01 | 0.7723920E+01 | 0.9155364E-01 | 0.2830560E+00 | -0.4212513E+00 | -0.1381953E+00 |
| 52 | -0.986005 | 2.371285 | -1.848537 | 0.2405762E+00 | 0.8411301E+00 | 0.3010661E+01 | 0.7623793E+01 | 0.7530638E-02 | 0.4073801E+00 | -0.6044777E+00 | -0.1970976E+00 |
| 53 | -0.169738 | 2.052621 | 1.925895 | 0.3039865E+00 | -0.1573720E+01 | 0.5290355E+01 | -0.6017872E+01 | 0.9212945E-02 | 0.1323152E+00 | -0.6580603E+00 | -0.5257451E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 32 | 1 | 3 | 1.910513 | 1.910968 | 23 |
| 2 | 24 | 1 | 4 | 1.937682 | 1.938187 | 23 |
| 3 | 33 | 1 | 13 | 2.714539 | 2.722952 | 31 |
| 4 | 35 | 2 | 3 | 1.905092 | 1.905534 | 23 |
| 5 | 31 | 2 | 6 | 1.935506 | 1.935992 | 23 |
| 6 | 52 | 3 | 10 | 1.716325 | 1.716364 | 21 |
| 7 | 48 | 3 | 11 | 1.746604 | 1.746710 | 21 |
| 8 | 47 | 3 | 13 | 2.662709 | 2.663251 | 29 |
| 9 | 25 | 4 | 5 | 1.921742 | 1.922195 | 23 |
| 10 | 41 | 4 | 7 | 1.720086 | 1.720160 | 21 |
| 11 | 40 | 4 | 12 | 1.719729 | 1.719795 | 21 |
| 12 | 22 | 4 | 13 | 2.643658 | 2.644181 | 29 |
| 13 | 27 | 5 | 6 | 1.919066 | 1.919512 | 23 |
| 14 | 37 | 5 | 13 | 2.712874 | 2.722353 | 31 |
| 15 | 45 | 6 | 8 | 1.719586 | 1.719652 | 21 |
| 16 | 46 | 6 | 9 | 1.720302 | 1.720374 | 21 |
| 17 | 29 | 6 | 13 | 2.657538 | 2.658089 | 29 |
| 18 | 23 | 7 | 16 | 3.165967 | 3.179148 | 35 |
| 19 | 42 | 11 | 18 | 1.701248 | 1.711117 | 23 |
| 20 | 49 | 13 | 14 | 1.519054 | 1.519081 | 19 |
| 21 | 39 | 14 | 15 | 1.585082 | 1.586306 | 19 |
| 22 | 50 | 14 | 16 | 1.592944 | 1.594071 | 19 |
| 23 | 51 | 14 | 17 | 1.585760 | 1.586250 | 19 |
| 24 | 28 | 15 | 19 | 0.981703 | 0.982188 | 16 |
| 25 | 36 | 16 | 20 | 0.981694 | 0.982174 | 16 |
| 26 | 53 | 17 | 18 | 1.009600 | 1.009838 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1929.17 |
| System | 345.28 |
| Elapsed | 2371.81 |
Report data
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