GENERAL INFO
| Title: | /V V05O14-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115506 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O14V5 |
| 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: | -1 |
| 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 | 0.34 |
| System | 0.01 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.66 |
| System | 0.02 |
| Elapsed | 0.79 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.01 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -122.6223 | eV |
| Kinetic Energy | 151.9378 | eV |
| Coulomb (Steric+OrbInt) Energy | -55.8289 | eV |
| XC Energy | -135.3397 | eV |
| Solvation | -2.3035 | eV |
| Total Bonding Energy | -164.1565 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030864 |
| Orthogonalized Fragments: | 0.00015189161281 |
| SCF: | 0.00007679968145 |
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 |
|---|---|---|---|
| -21.47294803 | -30.79985089 | -41.30847439 | 55.82211361 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 124.88859284 | -141.67915319 | -202.25511619 | 54.88558964 | -277.82261615 | -179.77418248 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.857346 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.398 | 34.461 | 79.354 | 158.212 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 55.934 | 57.712 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 77.564 | 83.526 | |
| G (kJ.mol-1 // kcal.mol-1) | -15792.1 // -3774.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.961606 | 7.692242 | 10.856755 |
| O | 4.558941 | 5.387910 | 12.249105 |
| O | 7.458351 | 3.892235 | 7.984142 |
| O | 6.219220 | 5.908096 | 6.632368 |
| O | 5.067893 | 8.659176 | 7.325787 |
| O | 4.763334 | 7.399106 | 4.936855 |
| O | 0.909360 | 6.389321 | 8.485055 |
| O | 5.163643 | 6.709121 | 8.693108 |
| O | 6.122645 | 4.957941 | 10.111717 |
| O | 2.928447 | 8.295916 | 9.063165 |
| O | 3.174722 | 6.345982 | 6.931838 |
| O | 8.041051 | 6.421466 | 8.697185 |
| O | 5.204959 | 10.059977 | 9.609566 |
| O | 3.089890 | 5.530470 | 9.916973 |
| V | 4.858348 | 7.047287 | 6.513640 |
| V | 6.762882 | 5.502686 | 8.407915 |
| V | 4.680358 | 8.431258 | 9.151399 |
| V | 2.507291 | 6.544775 | 8.572017 |
| V | 4.737944 | 5.893454 | 10.722257 |
| H | 6.146547 | 10.330807 | 9.683948 |
| H | 6.791968 | 3.201342 | 7.774504 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 21 |
| 3,-1 | 27 |
| 3,+1 | 7 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.961606 | 7.692242 | 10.856755 | 0.3192081E+03 |
| 2 | 4.558941 | 5.387910 | 12.249105 | 0.3195234E+03 |
| 3 | 7.458351 | 3.892235 | 7.984142 | 0.3188668E+03 |
| 4 | 6.219220 | 5.908096 | 6.632368 | 0.3191597E+03 |
| 5 | 5.067893 | 8.659176 | 7.325787 | 0.3192085E+03 |
| 6 | 4.763334 | 7.399106 | 4.936855 | 0.3195231E+03 |
| 7 | 0.909360 | 6.389321 | 8.485055 | 0.3195525E+03 |
| 8 | 5.163643 | 6.709121 | 8.693108 | 0.3189663E+03 |
| 9 | 6.122645 | 4.957941 | 10.111717 | 0.3191597E+03 |
| 10 | 2.928447 | 8.295916 | 9.063165 | 0.3191997E+03 |
| 11 | 3.174722 | 6.345982 | 6.931838 | 0.3190998E+03 |
| 12 | 8.041051 | 6.421466 | 8.697185 | 0.3195869E+03 |
| 13 | 5.204959 | 10.059977 | 9.609566 | 0.3188464E+03 |
| 14 | 3.089890 | 5.530470 | 9.916973 | 0.3190993E+03 |
| 15 | 4.858348 | 7.047287 | 6.513640 | 0.1070683E+05 |
| 16 | 6.762882 | 5.502686 | 8.407915 | 0.1070679E+05 |
| 17 | 4.680358 | 8.431258 | 9.151399 | 0.1070682E+05 |
| 18 | 2.507291 | 6.544775 | 8.572017 | 0.1070676E+05 |
| 19 | 4.737944 | 5.893454 | 10.722257 | 0.1070682E+05 |
| 20 | 6.146547 | 10.330807 | 9.683948 | 0.4490723E+00 |
| 21 | 6.791968 | 3.201342 | 7.774504 | 0.4583373E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 3.787977 | 8.349970 | 9.103047 | 0.1710649E+00 | 0.6610607E+00 | 0.1831365E+01 | 0.5495073E+01 | 0.8249596E-02 | 0.2615342E+00 | -0.3578031E+00 | -0.9626898E-01 |
| 24 | 4.966735 | 7.860057 | 6.933747 | 0.1480795E+00 | 0.5774922E+00 | 0.1362862E+01 | 0.4945672E+01 | 0.4964138E-01 | 0.2152523E+00 | -0.2861316E+00 | -0.7087929E-01 |
| 26 | 4.832144 | 8.041818 | 10.005605 | 0.1270100E+00 | 0.4926898E+00 | 0.9479361E+00 | 0.4488517E+01 | 0.5532960E-01 | 0.1742586E+00 | -0.2253447E+00 | -0.5108612E-01 |
| 27 | 4.885757 | 8.528674 | 8.227785 | 0.1269031E+00 | 0.4920491E+00 | 0.9459906E+00 | 0.4488058E+01 | 0.5595369E-01 | 0.1740226E+00 | -0.2250328E+00 | -0.5101028E-01 |
| 28 | 4.984362 | 9.248543 | 9.381288 | 0.1618149E+00 | 0.6945655E+00 | 0.1808570E+01 | 0.4767209E+01 | 0.7591143E-01 | 0.2537250E+00 | -0.3338087E+00 | -0.8008366E-01 |
| 29 | 3.912721 | 5.720523 | 10.301126 | 0.1242012E+00 | 0.5261314E+00 | 0.9823413E+00 | 0.4049444E+01 | 0.5676220E-02 | 0.1764610E+00 | -0.2213892E+00 | -0.4492820E-01 |
| 30 | 4.936459 | 6.299648 | 9.718586 | 0.5094414E-01 | 0.2410595E+00 | 0.1380242E+00 | 0.2001302E+01 | 0.8006899E-01 | 0.6027796E-01 | -0.6029104E-01 | -0.1307771E-04 |
| 32 | 4.645729 | 5.631176 | 11.514237 | 0.2482989E+00 | 0.1036998E+01 | 0.4374844E+01 | 0.6518181E+01 | 0.2392314E-02 | 0.4544723E+00 | -0.6496950E+00 | -0.1952227E+00 |
| 33 | 4.853861 | 6.805773 | 10.781297 | 0.1478240E+00 | 0.5769714E+00 | 0.1358181E+01 | 0.4935911E+01 | 0.4950007E-01 | 0.2148236E+00 | -0.2854043E+00 | -0.7058070E-01 |
| 36 | 4.997249 | 6.882669 | 7.592529 | 0.5113693E-01 | 0.2418790E+00 | 0.1391722E+00 | 0.2007117E+01 | 0.7902975E-01 | 0.6054147E-01 | -0.6061320E-01 | -0.7172868E-04 |
| 37 | 5.551756 | 6.469155 | 6.585990 | 0.1620500E+00 | 0.6480672E+00 | 0.1688725E+01 | 0.5121632E+01 | 0.6918662E-01 | 0.2463096E+00 | -0.3306024E+00 | -0.8429280E-01 |
| 39 | 5.973515 | 6.110084 | 8.551807 | 0.8109201E-01 | 0.3674714E+00 | 0.4014481E+00 | 0.2848960E+01 | 0.4626016E-02 | 0.1048665E+00 | -0.1178652E+00 | -0.1299869E-01 |
| 40 | 6.471715 | 5.716383 | 7.521479 | 0.1181275E+00 | 0.4671515E+00 | 0.8320686E+00 | 0.4195083E+01 | 0.4358466E-01 | 0.1595144E+00 | -0.2022409E+00 | -0.4272650E-01 |
| 41 | 6.940088 | 3.359833 | 7.822453 | 0.3322285E+00 | -0.1732063E+01 | 0.6208716E+01 | -0.6340316E+01 | 0.3666606E-02 | 0.1688990E+00 | -0.7708138E+00 | -0.6019148E+00 |
| 42 | 7.087163 | 4.675559 | 8.189345 | 0.1506797E+00 | 0.6325635E+00 | 0.1527763E+01 | 0.4648008E+01 | 0.1029800E+00 | 0.2279339E+00 | -0.2977270E+00 | -0.6979304E-01 |
| 43 | 2.732301 | 7.424408 | 8.819112 | 0.1252043E+00 | 0.5375118E+00 | 0.1013793E+01 | 0.4017206E+01 | 0.7977883E-02 | 0.1795559E+00 | -0.2247339E+00 | -0.4517799E-01 |
| 44 | 5.443949 | 5.424787 | 10.402070 | 0.1618374E+00 | 0.6475296E+00 | 0.1684456E+01 | 0.5114679E+01 | 0.6951635E-01 | 0.2459177E+00 | -0.3299530E+00 | -0.8403528E-01 |
| 46 | 6.423268 | 5.240658 | 9.263268 | 0.1183738E+00 | 0.4680273E+00 | 0.8359906E+00 | 0.4201790E+01 | 0.4323553E-01 | 0.1599442E+00 | -0.2028817E+00 | -0.4293742E-01 |
| 47 | 1.675862 | 6.463019 | 8.526524 | 0.2565167E+00 | 0.1005713E+01 | 0.4465378E+01 | 0.7095756E+01 | 0.5504415E-02 | 0.4649644E+00 | -0.6785005E+00 | -0.2135361E+00 |
| 48 | 5.937970 | 10.268581 | 9.666871 | 0.3296504E+00 | -0.1791095E+01 | 0.6315447E+01 | -0.6052256E+01 | 0.6560927E-03 | 0.1531577E+00 | -0.7540891E+00 | -0.6009314E+00 |
| 49 | 4.809681 | 7.229755 | 5.695786 | 0.2482570E+00 | 0.1037077E+01 | 0.4373993E+01 | 0.6515854E+01 | 0.2486608E-02 | 0.4544063E+00 | -0.6495434E+00 | -0.1951370E+00 |
| 50 | 4.949266 | 7.564374 | 8.921384 | 0.1354528E+00 | 0.5424489E+00 | 0.1119099E+01 | 0.4538381E+01 | 0.5512157E-01 | 0.1929848E+00 | -0.2503574E+00 | -0.5737258E-01 |
| 51 | 2.862088 | 6.445928 | 7.743481 | 0.1581649E+00 | 0.6675739E+00 | 0.1654562E+01 | 0.4774895E+01 | 0.3747695E-01 | 0.2440788E+00 | -0.3212641E+00 | -0.7718530E-01 |
| 52 | 3.792001 | 6.719538 | 8.656549 | 0.2103450E-01 | 0.8369572E-01 | 0.9998049E-02 | 0.1319664E+01 | 0.1382114E+00 | 0.1855138E-01 | -0.1617883E-01 | 0.2372549E-02 |
| 53 | 7.428617 | 5.981334 | 8.558597 | 0.2610404E+00 | 0.1020297E+01 | 0.4673217E+01 | 0.7201111E+01 | 0.5379417E-02 | 0.4761858E+00 | -0.6972974E+00 | -0.2211116E+00 |
| 54 | 2.819205 | 6.033547 | 9.253127 | 0.1579035E+00 | 0.6667075E+00 | 0.1649218E+01 | 0.4767939E+01 | 0.3700791E-01 | 0.2435688E+00 | -0.3204607E+00 | -0.7689190E-01 |
| 55 | 4.014343 | 6.694725 | 6.742984 | 0.1237789E+00 | 0.5240955E+00 | 0.9743238E+00 | 0.4042162E+01 | 0.5482610E-02 | 0.1756192E+00 | -0.2202145E+00 | -0.4459533E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23 | 3.773282 | 6.945469 | 8.717798 | 0.2076257E-01 | 0.7561029E-01 | 0.6182325E-02 | 0.1429445E+01 | -0.2195025E+01 | 0.1710508E-01 | -0.1530758E-01 | 0.1797494E-02 |
| 25 | 5.016821 | 7.435393 | 7.704674 | 0.3790884E-01 | 0.1683056E+00 | 0.2779430E-01 | 0.1751521E+01 | -0.1744138E+01 | 0.4033389E-01 | -0.3859137E-01 | 0.1742514E-02 |
| 31 | 3.816175 | 6.476659 | 8.946831 | 0.2014206E-01 | 0.7669729E-01 | 0.6317788E-02 | 0.1339696E+01 | -0.2100311E+01 | 0.1706418E-01 | -0.1495403E-01 | 0.2110147E-02 |
| 34 | 3.835097 | 6.657675 | 8.285058 | 0.2014335E-01 | 0.7671012E-01 | 0.6318854E-02 | 0.1339615E+01 | -0.2100025E+01 | 0.1706677E-01 | -0.1495601E-01 | 0.2110757E-02 |
| 35 | 4.952206 | 6.831972 | 9.904829 | 0.3778066E-01 | 0.1677944E+00 | 0.2759292E-01 | 0.1746968E+01 | -0.1741808E+01 | 0.4017955E-01 | -0.3841049E-01 | 0.1769060E-02 |
| 38 | 5.497794 | 6.479209 | 7.522397 | 0.3516746E-01 | 0.1486947E+00 | 0.2628684E-01 | 0.1749388E+01 | -0.2323522E+01 | 0.3562098E-01 | -0.3406828E-01 | 0.1552697E-02 |
| 45 | 5.437378 | 5.911611 | 9.600969 | 0.3514712E-01 | 0.1486903E+00 | 0.2621886E-01 | 0.1747754E+01 | -0.2310492E+01 | 0.3560979E-01 | -0.3404702E-01 | 0.1562775E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 26 | 1 | 14 | 1.879756 | 1.880706 | 21 |
| 2 | 33 | 1 | 18 | 1.817623 | 1.817757 | 21 |
| 3 | 32 | 2 | 18 | 1.618296 | 1.618317 | 19 |
| 4 | 37 | 3 | 5 | 1.778714 | 1.778951 | 21 |
| 5 | 24 | 3 | 6 | 1.817051 | 1.817191 | 21 |
| 6 | 49 | 3 | 7 | 1.618350 | 1.618369 | 19 |
| 7 | 36 | 3 | 10 | 2.226576 | 2.226871 | 25 |
| 8 | 55 | 3 | 13 | 1.871180 | 1.871788 | 21 |
| 9 | 42 | 4 | 8 | 1.804664 | 1.805995 | 21 |
| 10 | 41 | 4 | 21 | 0.982521 | 0.982691 | 17 |
| 11 | 40 | 5 | 8 | 1.900655 | 1.901582 | 23 |
| 12 | 27 | 6 | 14 | 1.880157 | 1.881107 | 21 |
| 13 | 39 | 8 | 10 | 2.023458 | 2.024513 | 23 |
| 14 | 46 | 8 | 11 | 1.899893 | 1.900821 | 23 |
| 15 | 53 | 8 | 16 | 1.600485 | 1.600516 | 19 |
| 16 | 47 | 9 | 15 | 1.607828 | 1.607831 | 19 |
| 17 | 50 | 10 | 14 | 1.846443 | 1.847643 | 21 |
| 18 | 52 | 10 | 15 | 2.664185 | 2.672890 | 29 |
| 19 | 30 | 10 | 18 | 2.227999 | 2.228290 | 25 |
| 20 | 44 | 11 | 18 | 1.779140 | 1.779377 | 21 |
| 21 | 22 | 12 | 14 | 1.759345 | 1.759794 | 21 |
| 22 | 43 | 12 | 15 | 1.866841 | 1.867091 | 21 |
| 23 | 51 | 13 | 15 | 1.781901 | 1.782384 | 21 |
| 24 | 28 | 14 | 17 | 1.771398 | 1.773672 | 21 |
| 25 | 54 | 15 | 19 | 1.782454 | 1.782940 | 21 |
| 26 | 48 | 17 | 20 | 0.982583 | 0.982751 | 17 |
| 27 | 29 | 18 | 19 | 1.869846 | 1.870448 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 4059.39 |
| System | 616.69 |
| Elapsed | 4879.93 |
Report data
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