GENERAL INFO
| Title: | /V V06O18-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115522 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO18V6 |
| 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: | -5 |
| 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 | 0.33 |
| System | 0.02 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.66 |
| System | 0.02 |
| Elapsed | 0.71 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.03 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -130.7937 | eV |
| Kinetic Energy | 198.8118 | eV |
| Coulomb (Steric+OrbInt) Energy | -60.8635 | eV |
| XC Energy | -189.4680 | eV |
| Solvation | -34.8219 | eV |
| Total Bonding Energy | -217.1353 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000038161 |
| Orthogonalized Fragments: | 0.00017503315417 |
| SCF: | 0.00009329954535 |
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 |
|---|---|---|---|
| -88.55982906 | -118.19281304 | -319.04276655 | 351.56887130 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1661.39663015 | -522.00950877 | -1291.53529230 | 1202.38100722 | -1768.32531519 | -2863.77763737 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.912572 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.032 | 37.013 | 105.221 | 187.266 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 59.408 | 61.185 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 87.631 | 93.592 | |
| G (kJ.mol-1 // kcal.mol-1) | -20925.5 // -5001.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | 3.547899 | 2.218685 | 11.353945 |
| V | 4.174217 | 5.421221 | 10.474549 |
| V | 3.640537 | 7.910914 | 12.615089 |
| V | 2.663591 | 1.838844 | 14.590137 |
| V | 3.312412 | 3.696753 | 17.095854 |
| V | 4.273848 | 6.782865 | 15.866648 |
| O | 4.325984 | 5.681946 | 8.837551 |
| O | 5.675066 | 5.295316 | 11.158787 |
| O | 2.276886 | 1.248204 | 10.918727 |
| O | 4.948295 | 1.631252 | 10.688542 |
| O | 3.249653 | 6.815027 | 11.208606 |
| O | 4.951161 | 8.868548 | 12.267328 |
| O | 3.982739 | 6.895292 | 14.095844 |
| O | 2.318475 | 8.876597 | 12.893421 |
| O | 3.196083 | 3.896937 | 10.749884 |
| O | 3.724660 | 2.212972 | 13.193835 |
| O | 3.748882 | 3.529056 | 18.657001 |
| O | 1.547262 | 4.045754 | 17.038475 |
| O | 2.198984 | 0.256813 | 14.580828 |
| O | 1.316339 | 2.832869 | 14.626032 |
| O | 4.255727 | 4.978754 | 16.345236 |
| O | 3.106687 | 7.601127 | 16.705291 |
| O | 3.558180 | 2.184950 | 16.198300 |
| O | 5.760230 | 7.411869 | 16.245299 |
| H | 1.270639 | 3.743915 | 16.114149 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,-1 | 26 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 3.547899 | 2.218685 | 11.353945 | 0.1070699E+05 |
| 2 | 4.174217 | 5.421221 | 10.474549 | 0.1070703E+05 |
| 3 | 3.640537 | 7.910914 | 12.615089 | 0.1070700E+05 |
| 4 | 2.663591 | 1.838844 | 14.590137 | 0.1070694E+05 |
| 5 | 3.312412 | 3.696753 | 17.095854 | 0.1070708E+05 |
| 6 | 4.273848 | 6.782865 | 15.866648 | 0.1070694E+05 |
| 7 | 4.325984 | 5.681946 | 8.837551 | 0.3192758E+03 |
| 8 | 5.675066 | 5.295316 | 11.158787 | 0.3193160E+03 |
| 9 | 2.276886 | 1.248204 | 10.918727 | 0.3193045E+03 |
| 10 | 4.948295 | 1.631252 | 10.688542 | 0.3193003E+03 |
| 11 | 3.249653 | 6.815027 | 11.208606 | 0.3189474E+03 |
| 12 | 4.951161 | 8.868548 | 12.267328 | 0.3192885E+03 |
| 13 | 3.982739 | 6.895292 | 14.095844 | 0.3189268E+03 |
| 14 | 2.318475 | 8.876597 | 12.893421 | 0.3192888E+03 |
| 15 | 3.196083 | 3.896937 | 10.749884 | 0.3189388E+03 |
| 16 | 3.724660 | 2.212972 | 13.193835 | 0.3189562E+03 |
| 17 | 3.748882 | 3.529056 | 18.657001 | 0.3194203E+03 |
| 18 | 1.547262 | 4.045754 | 17.038475 | 0.3188660E+03 |
| 19 | 2.198984 | 0.256813 | 14.580828 | 0.3193390E+03 |
| 20 | 1.316339 | 2.832869 | 14.626032 | 0.3192669E+03 |
| 21 | 4.255727 | 4.978754 | 16.345236 | 0.3189550E+03 |
| 22 | 3.106687 | 7.601127 | 16.705291 | 0.3193204E+03 |
| 23 | 3.558180 | 2.184950 | 16.198300 | 0.3190171E+03 |
| 24 | 5.760230 | 7.411869 | 16.245299 | 0.3193063E+03 |
| 25 | 1.270639 | 3.743915 | 16.114149 | 0.4291570E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | 3.718721 | 6.131794 | 10.851957 | 0.1371578E+00 | 0.6084668E+00 | 0.1271658E+01 | 0.4131211E+01 | 0.5713838E-02 | 0.2061488E+00 | -0.2601810E+00 | -0.5403213E-01 |
| 27 | 3.671566 | 7.207892 | 16.301047 | 0.2258235E+00 | 0.9104023E+00 | 0.3468617E+01 | 0.6338624E+01 | 0.1174647E-01 | 0.3921794E+00 | -0.5567583E+00 | -0.1645789E+00 |
| 28 | 4.254765 | 5.555789 | 9.629185 | 0.2196038E+00 | 0.8830052E+00 | 0.3246767E+01 | 0.6238064E+01 | 0.1219358E-01 | 0.3766776E+00 | -0.5326040E+00 | -0.1559263E+00 |
| 29 | 4.258316 | 5.874728 | 16.111649 | 0.1194214E+00 | 0.5659892E+00 | 0.1006041E+01 | 0.3525941E+01 | 0.1105089E-01 | 0.1774834E+00 | -0.2134695E+00 | -0.3598608E-01 |
| 30 | 4.951375 | 5.356306 | 10.826571 | 0.2253062E+00 | 0.9129025E+00 | 0.3468612E+01 | 0.6297149E+01 | 0.9611268E-02 | 0.3916789E+00 | -0.5551321E+00 | -0.1634533E+00 |
| 31 | 2.892189 | 1.715716 | 11.127704 | 0.2237366E+00 | 0.8993304E+00 | 0.3383666E+01 | 0.6318135E+01 | 0.1231718E-01 | 0.3866422E+00 | -0.5484518E+00 | -0.1618096E+00 |
| 32 | 3.109727 | 2.029021 | 15.398574 | 0.1208673E+00 | 0.5415112E+00 | 0.9713597E+00 | 0.3759992E+01 | 0.1314418E-01 | 0.1750884E+00 | -0.2147991E+00 | -0.3971064E-01 |
| 33 | 3.190558 | 2.025339 | 13.870788 | 0.1505931E+00 | 0.6633641E+00 | 0.1549902E+01 | 0.4427954E+01 | 0.1655545E-01 | 0.2329501E+00 | -0.3000592E+00 | -0.6710907E-01 |
| 34 | 3.380829 | 3.071714 | 11.049799 | 0.1403274E+00 | 0.6251705E+00 | 0.1343022E+01 | 0.4176883E+01 | 0.2006394E-01 | 0.2129977E+00 | -0.2697028E+00 | -0.5670511E-01 |
| 35 | 4.316885 | 8.407547 | 12.435448 | 0.2221193E+00 | 0.8946764E+00 | 0.3338040E+01 | 0.6274670E+01 | 0.1022157E-01 | 0.3830210E+00 | -0.5423729E+00 | -0.1593519E+00 |
| 36 | 1.336201 | 3.812541 | 16.321107 | 0.3058571E+00 | -0.1500708E+01 | 0.5040153E+01 | -0.6375506E+01 | 0.1436676E-02 | 0.1485392E+00 | -0.6722553E+00 | -0.5237161E+00 |
| 37 | 2.958630 | 8.411745 | 12.758673 | 0.2218086E+00 | 0.8907602E+00 | 0.3316750E+01 | 0.6287575E+01 | 0.1297836E-01 | 0.3818234E+00 | -0.5409568E+00 | -0.1591334E+00 |
| 38 | 3.539589 | 3.609878 | 17.905422 | 0.2414489E+00 | 0.9511500E+00 | 0.3928234E+01 | 0.6782758E+01 | 0.5404103E-02 | 0.4273342E+00 | -0.6168808E+00 | -0.1895467E+00 |
| 39 | 3.782570 | 4.360565 | 16.716621 | 0.1639975E+00 | 0.7272111E+00 | 0.1877148E+01 | 0.4656020E+01 | 0.1047455E-01 | 0.2622814E+00 | -0.3427601E+00 | -0.8047864E-01 |
| 40 | 3.692136 | 4.642529 | 10.615721 | 0.1350683E+00 | 0.6009679E+00 | 0.1235627E+01 | 0.4077098E+01 | 0.6376175E-02 | 0.2022532E+00 | -0.2542644E+00 | -0.5201122E-01 |
| 41 | 4.124929 | 6.852098 | 14.968443 | 0.1462274E+00 | 0.6689041E+00 | 0.1507143E+01 | 0.4181163E+01 | 0.2072008E-01 | 0.2280172E+00 | -0.2888084E+00 | -0.6079119E-01 |
| 42 | 1.322959 | 3.421249 | 15.620372 | 0.4095490E-01 | 0.1177756E+00 | 0.6621529E-01 | 0.2847087E+01 | 0.3675153E-01 | 0.3360083E-01 | -0.3775776E-01 | -0.4156927E-02 |
| 44 | 3.629661 | 2.212660 | 12.283846 | 0.1279540E+00 | 0.5827613E+00 | 0.1123726E+01 | 0.3841898E+01 | 0.1694162E-01 | 0.1904148E+00 | -0.2351392E+00 | -0.4472444E-01 |
| 45 | 5.041377 | 7.110043 | 16.063316 | 0.2236532E+00 | 0.8985438E+00 | 0.3379084E+01 | 0.6319738E+01 | 0.1386453E-01 | 0.3863640E+00 | -0.5480921E+00 | -0.1617281E+00 |
| 46 | 1.967880 | 2.350845 | 14.611280 | 0.2135335E+00 | 0.8648406E+00 | 0.3079875E+01 | 0.6078370E+01 | 0.5039880E-02 | 0.3631743E+00 | -0.5101385E+00 | -0.1469642E+00 |
| 47 | 3.453114 | 7.350098 | 11.905722 | 0.1380636E+00 | 0.6101288E+00 | 0.1287093E+01 | 0.4165403E+01 | 0.2046174E-01 | 0.2075811E+00 | -0.2626301E+00 | -0.5504894E-01 |
| 48 | 3.813451 | 7.404847 | 13.370024 | 0.1344614E+00 | 0.6193250E+00 | 0.1270808E+01 | 0.3926667E+01 | 0.3071926E-01 | 0.2045493E+00 | -0.2542673E+00 | -0.4971804E-01 |
| 49 | 2.417010 | 3.868502 | 17.053684 | 0.1546313E+00 | 0.6140947E+00 | 0.1535457E+01 | 0.4998888E+01 | 0.1017035E+00 | 0.2302571E+00 | -0.3069904E+00 | -0.7673337E-01 |
| 50 | 2.421134 | 1.020324 | 14.584514 | 0.2292422E+00 | 0.9155076E+00 | 0.3549265E+01 | 0.6463121E+01 | 0.1221571E-01 | 0.3991278E+00 | -0.5693787E+00 | -0.1702509E+00 |
| 51 | 3.428161 | 2.931208 | 16.630792 | 0.1601161E+00 | 0.6834121E+00 | 0.1726079E+01 | 0.4760533E+01 | 0.3405114E-01 | 0.2494606E+00 | -0.3280682E+00 | -0.7860758E-01 |
| 52 | 4.270729 | 1.913690 | 11.008706 | 0.2233731E+00 | 0.8988276E+00 | 0.3376026E+01 | 0.6304560E+01 | 0.1104582E-01 | 0.3859176E+00 | -0.5471284E+00 | -0.1612107E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 43 | 2.214969 | 3.057381 | 15.932903 | 0.1296807E-01 | 0.4580426E-01 | 0.1572865E-02 | 0.1076877E+01 | -0.1341443E+01 | 0.9689276E-02 | -0.7927486E-02 | 0.1761790E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 31 | 1 | 6 | 1.657323 | 1.657381 | 21 |
| 2 | 52 | 1 | 7 | 1.657995 | 1.658056 | 21 |
| 3 | 34 | 1 | 12 | 1.818019 | 1.818249 | 21 |
| 4 | 44 | 1 | 13 | 1.848370 | 1.848487 | 21 |
| 5 | 28 | 2 | 4 | 1.664563 | 1.664618 | 21 |
| 6 | 30 | 2 | 5 | 1.654261 | 1.654308 | 21 |
| 7 | 26 | 2 | 8 | 1.826569 | 1.826888 | 21 |
| 8 | 40 | 2 | 12 | 1.831939 | 1.832264 | 21 |
| 9 | 47 | 3 | 8 | 1.825364 | 1.825598 | 21 |
| 10 | 35 | 3 | 9 | 1.660040 | 1.660093 | 21 |
| 11 | 48 | 3 | 10 | 1.827902 | 1.828048 | 21 |
| 12 | 37 | 3 | 11 | 1.660680 | 1.660733 | 21 |
| 13 | 41 | 10 | 16 | 1.798091 | 1.798356 | 21 |
| 14 | 33 | 13 | 14 | 1.793181 | 1.793579 | 21 |
| 15 | 50 | 14 | 19 | 1.648868 | 1.648924 | 21 |
| 16 | 46 | 14 | 20 | 1.674653 | 1.674722 | 21 |
| 17 | 32 | 14 | 23 | 1.872503 | 1.872937 | 21 |
| 18 | 38 | 15 | 17 | 1.629664 | 1.629721 | 19 |
| 19 | 49 | 15 | 18 | 1.800235 | 1.800527 | 21 |
| 20 | 39 | 15 | 21 | 1.759772 | 1.760125 | 21 |
| 21 | 51 | 15 | 23 | 1.775262 | 1.775618 | 21 |
| 22 | 29 | 16 | 21 | 1.866599 | 1.866692 | 21 |
| 23 | 27 | 16 | 22 | 1.653826 | 1.653890 | 21 |
| 24 | 45 | 16 | 24 | 1.657816 | 1.657879 | 21 |
| 25 | 36 | 18 | 25 | 1.010943 | 1.011060 | 16 |
| 26 | 42 | 20 | 25 | 1.745448 | 1.754910 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 3769.17 |
| System | 680.51 |
| Elapsed | 4620.80 |
Report data
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