GENERAL INFO
| Title: | /Mo Mo06O20-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115569 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo6O20 |
| 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 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -149.7583 | eV |
| Kinetic Energy | -77.6970 | eV |
| Coulomb (Steric+OrbInt) Energy | 174.6305 | eV |
| XC Energy | -156.1296 | eV |
| Solvation | -12.4037 | eV |
| Total Bonding Energy | -221.3581 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000021801 |
| Orthogonalized Fragments: | 0.00016271203303 |
| SCF: | 0.00007249984768 |
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 |
|---|---|---|---|
| -68.70157584 | -77.98941349 | -127.12473968 | 164.20400293 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 351.11266105 | -422.34560633 | -695.01095036 | 151.03933838 | -781.39103832 | -502.15199944 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.968810 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.295 | 37.876 | 122.431 | 206.602 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 64.697 | 66.475 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 105.635 | 111.597 | |
| G (kJ.mol-1 // kcal.mol-1) | -21334.9 // -5099.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 3.918071 | 3.523814 | 6.843467 |
| Mo | 6.837551 | 3.596631 | 9.840596 |
| Mo | 4.138703 | 1.838211 | 9.828851 |
| Mo | 3.249498 | 6.695306 | 8.010434 |
| Mo | 7.073422 | 7.366317 | 9.476051 |
| Mo | 4.416010 | 9.242350 | 9.697071 |
| O | 5.466130 | 3.029082 | 8.665564 |
| O | 6.923874 | 5.353251 | 9.253412 |
| O | 3.174229 | 2.291024 | 8.119950 |
| O | 4.496530 | 5.268390 | 7.334813 |
| O | 2.063810 | 5.644402 | 8.750570 |
| O | 8.138013 | 7.730914 | 8.140790 |
| O | 3.882122 | 9.526196 | 11.345465 |
| O | 6.368419 | 9.111266 | 9.970692 |
| O | 7.348755 | 4.002634 | 11.690550 |
| O | 5.120344 | 2.786933 | 5.803897 |
| O | 4.381630 | 10.766259 | 8.822784 |
| O | 5.021634 | 7.328673 | 8.984619 |
| O | 2.833552 | 8.379921 | 8.939405 |
| O | 2.533288 | 3.797828 | 5.808891 |
| O | 8.255092 | 2.797004 | 9.230934 |
| O | 2.818901 | 2.229244 | 10.920108 |
| O | 5.650274 | 2.310127 | 10.940578 |
| O | 8.074778 | 7.194438 | 10.903866 |
| O | 2.632006 | 7.164585 | 6.442792 |
| O | 4.257998 | 0.092808 | 9.703084 |
| H | 6.701671 | 3.598581 | 12.306956 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 27 |
| 3,-1 | 32 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 3.918071 | 3.523814 | 6.843467 | 0.1242826E+06 |
| 2 | 6.837551 | 3.596631 | 9.840596 | 0.1242823E+06 |
| 3 | 4.138703 | 1.838211 | 9.828851 | 0.1242823E+06 |
| 4 | 3.249498 | 6.695306 | 8.010434 | 0.1242823E+06 |
| 5 | 7.073422 | 7.366317 | 9.476051 | 0.1242823E+06 |
| 6 | 4.416010 | 9.242350 | 9.697071 | 0.1242823E+06 |
| 7 | 5.466130 | 3.029082 | 8.665564 | 0.3191270E+03 |
| 8 | 6.923874 | 5.353251 | 9.253412 | 0.3190583E+03 |
| 9 | 3.174229 | 2.291024 | 8.119950 | 0.3190964E+03 |
| 10 | 4.496530 | 5.268390 | 7.334813 | 0.3191092E+03 |
| 11 | 2.063810 | 5.644402 | 8.750570 | 0.3194874E+03 |
| 12 | 8.138013 | 7.730914 | 8.140790 | 0.3194766E+03 |
| 13 | 3.882122 | 9.526196 | 11.345465 | 0.3194349E+03 |
| 14 | 6.368419 | 9.111266 | 9.970692 | 0.3191283E+03 |
| 15 | 7.348755 | 4.002634 | 11.690550 | 0.3188696E+03 |
| 16 | 5.120344 | 2.786933 | 5.803897 | 0.3194474E+03 |
| 17 | 4.381630 | 10.766259 | 8.822784 | 0.3194348E+03 |
| 18 | 5.021634 | 7.328673 | 8.984619 | 0.3189489E+03 |
| 19 | 2.833552 | 8.379921 | 8.939405 | 0.3191278E+03 |
| 20 | 2.533288 | 3.797828 | 5.808891 | 0.3194557E+03 |
| 21 | 8.255092 | 2.797004 | 9.230934 | 0.3194959E+03 |
| 22 | 2.818901 | 2.229244 | 10.920108 | 0.3194346E+03 |
| 23 | 5.650274 | 2.310127 | 10.940578 | 0.3191630E+03 |
| 24 | 8.074778 | 7.194438 | 10.903866 | 0.3194923E+03 |
| 25 | 2.632006 | 7.164585 | 6.442792 | 0.3194783E+03 |
| 26 | 4.257998 | 0.092808 | 9.703084 | 0.3194370E+03 |
| 27 | 6.701671 | 3.598581 | 12.306956 | 0.4651383E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | 3.052315 | 7.586007 | 8.506492 | 0.1277188E+00 | 0.5052704E+00 | 0.8440820E+00 | 0.4417541E+01 | 0.7845930E-01 | 0.1772139E+00 | -0.2281103E+00 | -0.5089632E-01 |
| 30 | 3.898612 | 5.939279 | 7.654969 | 0.1117859E+00 | 0.4639352E+00 | 0.6573482E+00 | 0.3853014E+01 | 0.3787060E-01 | 0.1518037E+00 | -0.1876237E+00 | -0.3581993E-01 |
| 31 | 4.563282 | 3.127105 | 6.284546 | 0.2184414E+00 | 0.8183175E+00 | 0.2561711E+01 | 0.6671900E+01 | 0.2337955E-02 | 0.3638751E+00 | -0.5231708E+00 | -0.1592957E+00 |
| 32 | 4.712666 | 3.274529 | 7.800579 | 0.3812451E-01 | 0.1667624E+00 | 0.6017133E-01 | 0.1784523E+01 | 0.1011000E+00 | 0.4019337E-01 | -0.3869614E-01 | 0.1497226E-02 |
| 35 | 4.209059 | 4.452446 | 7.107842 | 0.1473831E+00 | 0.5898241E+00 | 0.1155954E+01 | 0.4804374E+01 | 0.3129162E-01 | 0.2163763E+00 | -0.2852966E+00 | -0.6892030E-01 |
| 36 | 5.687270 | 5.293365 | 8.320591 | 0.6668864E-02 | 0.2657857E-01 | 0.1226525E-02 | 0.6125873E+00 | 0.3493528E+00 | 0.5108166E-02 | -0.3571689E-02 | 0.1536477E-02 |
| 37 | 4.828585 | 2.465429 | 9.225307 | 0.8725746E-01 | 0.3435674E+00 | 0.3556257E+00 | 0.3443014E+01 | 0.6027792E-01 | 0.1065491E+00 | -0.1272063E+00 | -0.2065720E-01 |
| 38 | 4.203034 | 0.900615 | 9.761254 | 0.2170865E+00 | 0.8216952E+00 | 0.2552392E+01 | 0.6575929E+01 | 0.2462601E-01 | 0.3620913E+00 | -0.5187588E+00 | -0.1566675E+00 |
| 40 | 5.444665 | 9.154988 | 9.830866 | 0.1247500E+00 | 0.4874487E+00 | 0.7944740E+00 | 0.4403034E+01 | 0.7402535E-01 | 0.1706687E+00 | -0.2194752E+00 | -0.4880649E-01 |
| 42 | 6.206725 | 2.927724 | 10.414737 | 0.1030769E+00 | 0.3778186E+00 | 0.4835964E+00 | 0.4133001E+01 | 0.6246623E-01 | 0.1280333E+00 | -0.1616119E+00 | -0.3357864E-01 |
| 43 | 6.101544 | 3.292682 | 9.229576 | 0.1543171E+00 | 0.5870835E+00 | 0.1231489E+01 | 0.5211188E+01 | 0.8468648E-01 | 0.2253224E+00 | -0.3038739E+00 | -0.7855149E-01 |
| 44 | 6.879908 | 4.536492 | 9.544452 | 0.1608719E+00 | 0.7180148E+00 | 0.1538580E+01 | 0.4566814E+01 | 0.3914840E-01 | 0.2562958E+00 | -0.3330879E+00 | -0.7679211E-01 |
| 45 | 6.984248 | 6.307820 | 9.367552 | 0.1027603E+00 | 0.4581999E+00 | 0.5949288E+00 | 0.3390527E+01 | 0.2240507E-01 | 0.1410975E+00 | -0.1676449E+00 | -0.2654747E-01 |
| 46 | 7.606842 | 7.273060 | 10.245225 | 0.2175321E+00 | 0.8592338E+00 | 0.2658747E+01 | 0.6310165E+01 | 0.4119833E-01 | 0.3691185E+00 | -0.5234284E+00 | -0.1543100E+00 |
| 47 | 3.540369 | 2.872849 | 7.528449 | 0.1414026E+00 | 0.5532534E+00 | 0.1039443E+01 | 0.4780261E+01 | 0.6607759E-01 | 0.2024045E+00 | -0.2664957E+00 | -0.6409119E-01 |
| 48 | 3.175930 | 3.670400 | 6.288877 | 0.2179538E+00 | 0.8609821E+00 | 0.2656011E+01 | 0.6317712E+01 | 0.1450898E-01 | 0.3701402E+00 | -0.5250349E+00 | -0.1548947E+00 |
| 49 | 4.182915 | 7.017775 | 8.515932 | 0.8742139E-01 | 0.3509872E+00 | 0.3638827E+00 | 0.3380790E+01 | 0.6458031E-01 | 0.1079401E+00 | -0.1281334E+00 | -0.2019331E-01 |
| 50 | 3.591902 | 8.772439 | 9.292101 | 0.1314487E+00 | 0.5127041E+00 | 0.8907545E+00 | 0.4567444E+01 | 0.7872349E-01 | 0.1830235E+00 | -0.2378710E+00 | -0.5484747E-01 |
| 51 | 4.129734 | 9.393391 | 10.582489 | 0.2160220E+00 | 0.8241497E+00 | 0.2538731E+01 | 0.6502847E+01 | 0.2999377E-01 | 0.3606633E+00 | -0.5152891E+00 | -0.1546259E+00 |
| 52 | 4.945865 | 2.098428 | 10.401131 | 0.1415411E+00 | 0.5152202E+00 | 0.9872987E+00 | 0.5141516E+01 | 0.9110037E-01 | 0.1962456E+00 | -0.2636861E+00 | -0.6744053E-01 |
| 54 | 5.999825 | 7.333896 | 9.215169 | 0.8920047E-01 | 0.3641577E+00 | 0.3868197E+00 | 0.3369785E+01 | 0.5436761E-01 | 0.1118235E+00 | -0.1326076E+00 | -0.2078408E-01 |
| 55 | 6.680803 | 8.279958 | 9.734809 | 0.1351010E+00 | 0.5266359E+00 | 0.9432969E+00 | 0.4654433E+01 | 0.7979268E-01 | 0.1899056E+00 | -0.2481523E+00 | -0.5824665E-01 |
| 56 | 7.599594 | 3.165497 | 9.513276 | 0.2264452E+00 | 0.8334884E+00 | 0.2732635E+01 | 0.6955347E+01 | 0.8514385E-02 | 0.3804648E+00 | -0.5525575E+00 | -0.1720927E+00 |
| 57 | 3.430597 | 2.051472 | 10.413627 | 0.2153045E+00 | 0.8354850E+00 | 0.2557990E+01 | 0.6379154E+01 | 0.3687510E-01 | 0.3613178E+00 | -0.5137644E+00 | -0.1524466E+00 |
| 58 | 3.651551 | 2.089199 | 8.923272 | 0.1124272E+00 | 0.4473543E+00 | 0.6380595E+00 | 0.4034103E+01 | 0.4439426E-01 | 0.1497538E+00 | -0.1876690E+00 | -0.3791519E-01 |
| 59 | 4.398529 | 10.059045 | 9.225631 | 0.2150767E+00 | 0.8298991E+00 | 0.2540416E+01 | 0.6410767E+01 | 0.3441290E-01 | 0.3599953E+00 | -0.5125157E+00 | -0.1525205E+00 |
| 60 | 4.733307 | 8.246054 | 9.323721 | 0.8982455E-01 | 0.3308518E+00 | 0.3537879E+00 | 0.3752363E+01 | 0.7291514E-01 | 0.1068701E+00 | -0.1310273E+00 | -0.2415718E-01 |
| 61 | 7.080569 | 3.793780 | 10.826338 | 0.1307065E+00 | 0.5048546E+00 | 0.8815996E+00 | 0.4594895E+01 | 0.1465786E+00 | 0.1807988E+00 | -0.2353840E+00 | -0.5458519E-01 |
| 62 | 6.846725 | 3.689766 | 12.166058 | 0.3346336E+00 | -0.1722439E+01 | 0.6362034E+01 | -0.6452856E+01 | 0.8993241E-02 | 0.1760373E+00 | -0.7826843E+00 | -0.6066470E+00 |
| 63 | 2.613077 | 6.130788 | 8.409428 | 0.2201461E+00 | 0.8412518E+00 | 0.2656521E+01 | 0.6574643E+01 | 0.2806648E-01 | 0.3706641E+00 | -0.5310152E+00 | -0.1603511E+00 |
| 64 | 2.920166 | 6.949347 | 7.167624 | 0.2198399E+00 | 0.8465073E+00 | 0.2664574E+01 | 0.6518686E+01 | 0.3434429E-01 | 0.3710060E+00 | -0.5303852E+00 | -0.1593792E+00 |
| 65 | 7.645865 | 7.562628 | 8.758568 | 0.2216533E+00 | 0.8320578E+00 | 0.2651108E+01 | 0.6723313E+01 | 0.2349315E-01 | 0.3717674E+00 | -0.5355203E+00 | -0.1637529E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | 3.926013 | 7.822236 | 8.914036 | 0.4054080E-01 | 0.1606405E+00 | 0.3789202E-01 | 0.2052321E+01 | -0.7790485E+01 | 0.4051032E-01 | -0.4086052E-01 | -0.3502056E-03 |
| 33 | 4.368362 | 2.923893 | 8.075120 | 0.3068281E-01 | 0.1251890E+00 | 0.1704928E-01 | 0.1655283E+01 | -0.2001849E+01 | 0.2949912E-01 | -0.2770101E-01 | 0.1798115E-02 |
| 34 | 5.622312 | 4.790111 | 8.398179 | 0.5887684E-02 | 0.2508971E-01 | 0.5600246E-03 | 0.5272601E+00 | -0.1590606E+01 | 0.4732819E-02 | -0.3193210E-02 | 0.1539609E-02 |
| 39 | 5.653469 | 8.233239 | 9.485075 | 0.4007857E-01 | 0.1575247E+00 | 0.3614161E-01 | 0.2053296E+01 | -0.6691140E+01 | 0.3973098E-01 | -0.4008080E-01 | -0.3498129E-03 |
| 41 | 5.560872 | 5.743827 | 8.458220 | 0.5960738E-02 | 0.2446213E-01 | 0.5232312E-03 | 0.5520168E+00 | -0.1563962E+01 | 0.4639668E-02 | -0.3163803E-02 | 0.1475865E-02 |
| 53 | 5.402592 | 2.605491 | 9.788419 | 0.4432257E-01 | 0.1764383E+00 | 0.4109239E-01 | 0.2168012E+01 | -0.3185659E+01 | 0.4534474E-01 | -0.4657990E-01 | -0.1235157E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 32 | 1 | 7 | 2.441574 | 2.441977 | 27 |
| 2 | 47 | 1 | 9 | 1.924183 | 1.924689 | 24 |
| 3 | 35 | 1 | 10 | 1.902520 | 1.902963 | 28 |
| 4 | 31 | 1 | 16 | 1.751902 | 1.751957 | 23 |
| 5 | 48 | 1 | 20 | 1.750159 | 1.750197 | 22 |
| 6 | 43 | 2 | 7 | 1.893042 | 1.893541 | 24 |
| 7 | 44 | 2 | 8 | 1.854171 | 1.854599 | 22 |
| 8 | 61 | 2 | 15 | 1.961758 | 1.963251 | 25 |
| 9 | 56 | 2 | 21 | 1.737963 | 1.737978 | 22 |
| 10 | 42 | 2 | 23 | 2.067530 | 2.067722 | 25 |
| 11 | 37 | 3 | 7 | 2.129196 | 2.129376 | 27 |
| 12 | 58 | 3 | 9 | 2.013850 | 2.014708 | 24 |
| 13 | 57 | 3 | 22 | 1.756594 | 1.756641 | 23 |
| 14 | 52 | 3 | 23 | 1.934810 | 1.935366 | 25 |
| 15 | 38 | 3 | 26 | 1.753990 | 1.754032 | 24 |
| 16 | 30 | 4 | 10 | 2.011875 | 2.012273 | 26 |
| 17 | 63 | 4 | 11 | 1.748730 | 1.748753 | 21 |
| 18 | 49 | 4 | 18 | 2.119118 | 2.119411 | 25 |
| 19 | 28 | 4 | 19 | 1.968229 | 1.968961 | 25 |
| 20 | 64 | 4 | 25 | 1.749006 | 1.749031 | 20 |
| 21 | 45 | 5 | 8 | 2.030854 | 2.031180 | 24 |
| 22 | 65 | 5 | 12 | 1.746198 | 1.746234 | 21 |
| 23 | 55 | 5 | 14 | 1.945905 | 1.946536 | 25 |
| 24 | 54 | 5 | 18 | 2.110155 | 2.110668 | 25 |
| 25 | 46 | 5 | 24 | 1.752401 | 1.752487 | 24 |
| 26 | 51 | 6 | 13 | 1.755792 | 1.755817 | 24 |
| 27 | 40 | 6 | 14 | 1.975841 | 1.976499 | 25 |
| 28 | 59 | 6 | 17 | 1.757231 | 1.757262 | 22 |
| 29 | 60 | 6 | 18 | 2.129912 | 2.129928 | 24 |
| 30 | 50 | 6 | 19 | 1.954998 | 1.955535 | 24 |
| 31 | 36 | 8 | 10 | 3.095194 | 3.096755 | 33 |
| 32 | 62 | 15 | 27 | 0.980782 | 0.980870 | 18 |
Report data
This HTML file
