GENERAL INFO
| Title: | /V V04O13-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115531 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO13V4 |
| 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 | 0.43 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -91.0864 | eV |
| Kinetic Energy | 140.7789 | eV |
| Coulomb (Steric+OrbInt) Energy | -21.2090 | eV |
| XC Energy | -144.9161 | eV |
| Solvation | -40.9732 | eV |
| Total Bonding Energy | -157.4058 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000026594 |
| Orthogonalized Fragments: | 0.00012192391884 |
| SCF: | 0.00006610432274 |
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 |
|---|---|---|---|
| 0.70159329 | -94.54813714 | -122.83990107 | 155.01446308 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 405.12638893 | -42.08608438 | 16.88590737 | -35.34684747 | -521.37214276 | -369.77954146 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.390176 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.944 | 34.184 | 59.103 | 137.231 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 41.644 | 43.421 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 58.963 | 64.925 | |
| G (kJ.mol-1 // kcal.mol-1) | -15174.4 // -3626.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| V | 0.926957 | 4.894591 | 3.261915 |
| V | -0.835756 | 2.460200 | 7.426413 |
| V | -1.079021 | 2.728536 | 3.986559 |
| V | 0.858477 | 5.242309 | 6.279017 |
| O | -0.662700 | 1.115151 | 3.783927 |
| O | 0.145315 | 6.647356 | 6.863345 |
| O | -0.176446 | 3.491786 | 2.589187 |
| O | -0.360465 | 4.094167 | 7.605633 |
| O | 0.015204 | 4.074134 | 4.930641 |
| O | 2.379321 | 4.415468 | 2.554679 |
| O | -1.748384 | 1.961757 | 8.736359 |
| O | 0.274593 | 6.187119 | 2.403906 |
| O | 0.689684 | 1.366649 | 7.371033 |
| O | -1.725207 | 2.288821 | 5.973071 |
| O | 1.652525 | 5.848592 | 4.746712 |
| O | -2.676025 | 2.995591 | 3.537323 |
| O | 2.206499 | 4.829674 | 7.190199 |
| H | 1.246429 | 1.678255 | 6.628347 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,-1 | 20 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.926957 | 4.894591 | 3.261915 | 0.1070688E+05 |
| 2 | -0.835756 | 2.460200 | 7.426413 | 0.1070717E+05 |
| 3 | -1.079021 | 2.728536 | 3.986559 | 0.1070687E+05 |
| 4 | 0.858477 | 5.242309 | 6.279017 | 0.1070688E+05 |
| 5 | -0.662700 | 1.115151 | 3.783927 | 0.3192383E+03 |
| 6 | 0.145315 | 6.647356 | 6.863345 | 0.3192274E+03 |
| 7 | -0.176446 | 3.491786 | 2.589187 | 0.3190117E+03 |
| 8 | -0.360465 | 4.094167 | 7.605633 | 0.3191269E+03 |
| 9 | 0.015204 | 4.074134 | 4.930641 | 0.3188653E+03 |
| 10 | 2.379321 | 4.415468 | 2.554679 | 0.3192091E+03 |
| 11 | -1.748384 | 1.961757 | 8.736359 | 0.3192324E+03 |
| 12 | 0.274593 | 6.187119 | 2.403906 | 0.3192110E+03 |
| 13 | 0.689684 | 1.366649 | 7.371033 | 0.3187359E+03 |
| 14 | -1.725207 | 2.288821 | 5.973071 | 0.3191238E+03 |
| 15 | 1.652525 | 5.848592 | 4.746712 | 0.3190119E+03 |
| 16 | -2.676025 | 2.995591 | 3.537323 | 0.3192278E+03 |
| 17 | 2.206499 | 4.829674 | 7.190199 | 0.3192390E+03 |
| 18 | 1.246429 | 1.678255 | 6.628347 | 0.4733046E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -0.063527 | 1.921606 | 7.383089 | 0.1241177E+00 | 0.5201602E+00 | 0.9835257E+00 | 0.4091341E+01 | 0.8763734E-01 | 0.1753664E+00 | -0.2206927E+00 | -0.4532634E-01 |
| 21 | 0.367373 | 4.186316 | 2.935127 | 0.1153578E+00 | 0.4661372E+00 | 0.8014955E+00 | 0.4041205E+01 | 0.5630602E-01 | 0.1561794E+00 | -0.1958244E+00 | -0.3964506E-01 |
| 22 | 0.476404 | 4.489005 | 4.086856 | 0.7818397E-01 | 0.3043038E+00 | 0.3075585E+00 | 0.3237193E+01 | 0.6666732E-01 | 0.9176273E-01 | -0.1074495E+00 | -0.1568677E-01 |
| 24 | 0.428821 | 4.651345 | 5.617272 | 0.9411480E-01 | 0.4129793E+00 | 0.5338866E+00 | 0.3249237E+01 | 0.8466633E-01 | 0.1247410E+00 | -0.1462373E+00 | -0.2149621E-01 |
| 25 | 0.590891 | 5.560901 | 2.819419 | 0.2089442E+00 | 0.8420889E+00 | 0.2931219E+01 | 0.6020589E+01 | 0.8757942E-02 | 0.3515928E+00 | -0.4926634E+00 | -0.1410706E+00 |
| 26 | 1.284544 | 5.368131 | 4.016992 | 0.1150713E+00 | 0.4652654E+00 | 0.7973277E+00 | 0.4032031E+01 | 0.5594292E-01 | 0.1557094E+00 | -0.1951025E+00 | -0.3939307E-01 |
| 27 | 1.254852 | 5.542937 | 5.496759 | 0.1430238E+00 | 0.5671458E+00 | 0.1277026E+01 | 0.4752612E+01 | 0.6809267E-01 | 0.2068336E+00 | -0.2718808E+00 | -0.6504719E-01 |
| 28 | -1.307090 | 2.204773 | 8.100770 | 0.2144476E+00 | 0.8617013E+00 | 0.3063182E+01 | 0.6144100E+01 | 0.1161986E-01 | 0.3642160E+00 | -0.5130067E+00 | -0.1487907E+00 |
| 29 | -0.864867 | 1.896028 | 3.882854 | 0.2116556E+00 | 0.8530624E+00 | 0.3013035E+01 | 0.6072237E+01 | 0.1234232E-01 | 0.3580103E+00 | -0.5027549E+00 | -0.1447447E+00 |
| 30 | -1.284999 | 2.376388 | 6.675956 | 0.1917062E+00 | 0.7946557E+00 | 0.2491839E+01 | 0.5527064E+01 | 0.4978080E-01 | 0.3154473E+00 | -0.4322307E+00 | -0.1167834E+00 |
| 31 | -1.384691 | 2.521283 | 4.976944 | 0.6083020E-01 | 0.2698653E+00 | 0.2067698E+00 | 0.2402508E+01 | 0.1077377E-01 | 0.7199227E-01 | -0.7651823E-01 | -0.4525958E-02 |
| 32 | -0.617104 | 3.122243 | 3.285231 | 0.1426456E+00 | 0.5655589E+00 | 0.1269396E+01 | 0.4744958E+01 | 0.6814984E-01 | 0.2060745E+00 | -0.2707594E+00 | -0.6468482E-01 |
| 33 | -0.538940 | 3.395836 | 4.472225 | 0.9375514E-01 | 0.4116189E+00 | 0.5296725E+00 | 0.3239239E+01 | 0.8468114E-01 | 0.1241587E+00 | -0.1454126E+00 | -0.2125393E-01 |
| 34 | -0.588020 | 3.298402 | 7.509887 | 0.1924391E+00 | 0.7977368E+00 | 0.2514649E+01 | 0.5540840E+01 | 0.4921055E-01 | 0.3171283E+00 | -0.4348224E+00 | -0.1176941E+00 |
| 35 | 0.251856 | 4.661384 | 6.921873 | 0.6053936E-01 | 0.2689578E+00 | 0.2047432E+00 | 0.2391436E+01 | 0.1142343E-01 | 0.7162610E-01 | -0.7601276E-01 | -0.4386658E-02 |
| 36 | 1.115326 | 1.607479 | 6.800449 | 0.3362781E+00 | -0.1635804E+01 | 0.6067578E+01 | -0.6850353E+01 | 0.2210816E-02 | 0.1942758E+00 | -0.7975026E+00 | -0.6032268E+00 |
| 37 | -1.902938 | 2.865490 | 3.755553 | 0.2106776E+00 | 0.8482067E+00 | 0.2979280E+01 | 0.6060041E+01 | 0.1209399E-01 | 0.3555414E+00 | -0.4990312E+00 | -0.1434897E+00 |
| 38 | 0.490583 | 5.966426 | 6.581299 | 0.2105796E+00 | 0.8480301E+00 | 0.2976477E+01 | 0.6056604E+01 | 0.1201826E-01 | 0.3553460E+00 | -0.4986844E+00 | -0.1433384E+00 |
| 40 | 1.553216 | 5.029273 | 6.749894 | 0.2116243E+00 | 0.8524595E+00 | 0.3010357E+01 | 0.6075033E+01 | 0.1223539E-01 | 0.3578565E+00 | -0.5025982E+00 | -0.1447417E+00 |
| 41 | 1.675485 | 4.647474 | 2.897621 | 0.2078842E+00 | 0.8404798E+00 | 0.2906614E+01 | 0.5981199E+01 | 0.1028439E-01 | 0.3495415E+00 | -0.4889631E+00 | -0.1394216E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.590245 | 3.444369 | 6.131064 | 0.1216467E-01 | 0.4769971E-01 | 0.1758189E-02 | 0.9295333E+00 | -0.1412468E+01 | 0.9797388E-02 | -0.7669848E-02 | 0.2127540E-02 |
| 23 | 0.826928 | 4.931656 | 4.595653 | 0.3924094E-01 | 0.1572287E+00 | 0.3157995E-01 | 0.1986006E+01 | -0.2740101E+01 | 0.3921549E-01 | -0.3912381E-01 | 0.9167948E-04 |
| 39 | 0.076256 | 3.963431 | 3.710500 | 0.3927245E-01 | 0.1574736E+00 | 0.3175524E-01 | 0.1985570E+01 | -0.2762364E+01 | 0.3927373E-01 | -0.3917905E-01 | 0.9467776E-04 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 21 | 1 | 7 | 1.907334 | 1.908051 | 23 |
| 2 | 22 | 1 | 9 | 2.071012 | 2.071046 | 23 |
| 3 | 41 | 1 | 10 | 1.684963 | 1.685039 | 21 |
| 4 | 25 | 1 | 12 | 1.682970 | 1.683039 | 21 |
| 5 | 26 | 1 | 15 | 1.908190 | 1.908904 | 23 |
| 6 | 34 | 2 | 8 | 1.711103 | 1.711383 | 21 |
| 7 | 28 | 2 | 11 | 1.672512 | 1.672550 | 21 |
| 8 | 19 | 2 | 13 | 1.877735 | 1.878246 | 21 |
| 9 | 30 | 2 | 14 | 1.712512 | 1.712802 | 21 |
| 10 | 29 | 3 | 5 | 1.678509 | 1.678614 | 21 |
| 11 | 32 | 3 | 7 | 1.830257 | 1.830510 | 21 |
| 12 | 33 | 3 | 9 | 1.974653 | 1.975072 | 23 |
| 13 | 31 | 3 | 14 | 2.134745 | 2.135856 | 25 |
| 14 | 37 | 3 | 16 | 1.680343 | 1.680438 | 21 |
| 15 | 38 | 4 | 6 | 1.680534 | 1.680626 | 21 |
| 16 | 35 | 4 | 8 | 2.136343 | 2.137462 | 25 |
| 17 | 24 | 4 | 9 | 1.973286 | 1.973706 | 23 |
| 18 | 27 | 4 | 15 | 1.829221 | 1.829471 | 21 |
| 19 | 40 | 4 | 17 | 1.678596 | 1.678694 | 21 |
| 20 | 36 | 13 | 18 | 0.979105 | 0.979179 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 1567.59 |
| System | 354.41 |
| Elapsed | 2010.90 |
Report data
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